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[ CAS No. 384-16-7 ] {[proInfo.proName]}

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Chemical Structure| 384-16-7
Chemical Structure| 384-16-7
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Product Details of [ 384-16-7 ]

CAS No. :384-16-7 MDL No. :MFCD00673988
Formula : C7H3BrClF3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :GMUWNTUONIQRFP-UHFFFAOYSA-N
M.W : 259.45 Pubchem ID :17750574
Synonyms :

Calculated chemistry of [ 384-16-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.15
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.31
Log Po/w (XLOGP3) : 4.13
Log Po/w (WLOGP) : 5.27
Log Po/w (MLOGP) : 4.66
Log Po/w (SILICOS-IT) : 4.17
Consensus Log Po/w : 4.11

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.35
Solubility : 0.0115 mg/ml ; 0.0000442 mol/l
Class : Moderately soluble
Log S (Ali) : -3.84
Solubility : 0.0378 mg/ml ; 0.000146 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.75
Solubility : 0.00456 mg/ml ; 0.0000176 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 384-16-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 384-16-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 384-16-7 ]

[ 384-16-7 ] Synthesis Path-Downstream   1~17

  • 1
  • [ 384-16-7 ]
  • C7H2(2)HClF3Li [ No CAS ]
  • 2
  • [ 384-16-7 ]
  • [ 1289519-62-5 ]
  • 3
  • [ 384-16-7 ]
  • 4-(4-(1-(phenylsulfonyl)-3-vinyl-1H-pyrrolo[2,3-b]pyridine-5-yl)-1H-pyrazole-1-yl)piperidine-1-carboxylic acid tert-butyl ester [ No CAS ]
  • C35H33ClF3N5O4S [ No CAS ]
YieldReaction ConditionsOperation in experiment
With tri-tert-butyl phosphine; tetrabutylammomium bromide; palladium diacetate; potassium carbonate; In N,N-dimethyl-formamide; toluene; at 150℃; for 1.5h;Microwave irradiation; To a microwave vial were added tert-butyl 4-(4-(l-(phenylsulfonyl)-3-vinyl-lH- pyrrolo[2,3-b]pyridin-5-yl)-lH-pyrazol-l-yl)piperidine-l-carboxylate (1.07 g, 2.0 mmol), 2- bromo-l-chloro-3-(trifluoromethyl)benzene (780 mg, 3.0 mmol), Pd(OAc)2 (9 mg, 40 mumol), TBAB (650 mg, 2.0 mmol), K2C03 (930 mg, 6.0 mmol), DMF (10 mL) and P(t-Bu)3 (36 mg, 74 umol, 1 M in toluene). The mixture was stirred and microwaved at 150 C for 90 minutes, then cooled to rt, washed with brine (150 mL) and extracted with DCM (150 mL x 3). The combined organic layers were washed with brine (100 mL x 2), dried over anhydrous Na2S04, and concentrated in vacuo. The residue was purified by a silica gel column chromatography (PE/EtOAc (v/v) = 4/1) to give the PhS02-protected product (purity: 88%).
  • 4
  • [ 384-16-7 ]
  • 2-(2-chloro-6-(trifluoromethyl)phenyl)-2-oxoacetic acid [ No CAS ]
  • 5
  • [ 384-16-7 ]
  • 2-(2-chloro-6-(trifluoromethyl)phenyl)-2-oxo-N-(pyridin-2-ylmethyl)acetamide [ No CAS ]
  • 6
  • [ 384-16-7 ]
  • (2-chloro-6-(trifluoromethyl)phenyl)(imidazo[1,5-a]pyridin-3-yl)methanone [ No CAS ]
  • 7
  • [ 384-16-7 ]
  • (1-bromoimidazo[1,5-a]pyridin-3-yl)(2-chloro-6-(trifluoromethyl)phenyl)methanone [ No CAS ]
  • 8
  • [ 384-16-7 ]
  • 4-(3-(2-chloro-6-(trifluoromethyl)benzoyl)imidazo[1,5-a]pyridin-1-yl)-2-methoxybenzoic acid [ No CAS ]
  • 9
  • [ 384-16-7 ]
  • 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]-2-hydroxybenzoic acid [ No CAS ]
  • 10
  • [ 384-16-7 ]
  • [ 95-92-1 ]
  • ethyl 2-(2-chloro-6-(trifluoromethyl)phenyl)-2-oxoacetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
95% To a solution of <strong>[384-16-7]2-bromo-1-chloro-3-(trifluoromethyl)benzene</strong> (29, 2.45 g, 9.5 mmol) in dry THF (75 mL) at -78 C was added dropwise n-BuLi (4 mL,10 mmol) over 1 h under N2. The slurry was stirred at -78 C for 45 min, then a solution of the diethyl oxalate(1.46 g, 10 mmol) in THF (25 mL) was added dropwise over 1 h at -78 C and the mixture was stirred at -78 C for 45 min. The cooling bath was removed, and the temperature was allowed to rise to-20 C. A solution of NH4Cl (4 g) in water (75 mL) was then added over 5 min and the resulting mixture was concentrated under reduced pressure. The residue was partitioned between EtOAc (75 mL) andbrine (30 mL). The organic phase was separated, washed with brine (50 mL), dried and concentrated under reduced pressure to afford the title compound as a brown oil (2.5 g, 95%). LCMS (ESI): m/z = 298.0 [M+18]+.
  • 11
  • [ 384-16-7 ]
  • methyl (S,Z)-3-(6-(2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-yl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-2-yl)propanoate [ No CAS ]
  • methyl (S,E)-3-(6-(2-(2-chloro-6-(trifluoromethyl)phenyl)prop-1-en-1-yl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-2-yl)propanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
22% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In methanol; water; toluene; at 90℃; A mixture o met y , - - - - , , , -tetramethyl-1,3,2-dioxaborolan-2- yl)prop-1-en-1-yl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-2-yl)propanoate (1 g, 2.58 mmol), 2- bromo-1-chloro-3-(trifluoromethyl)benzene (1 g, 3.85 mmol), sodium carbonate (800 mg, 7.48 mmol), tetrakis(triphenylphosphine)palladium(0) (300 mg, 0.26 mmol), toluene (20 mL), methanol (10 mL) and water (5 mL) was stirred overnight at 90 C. The mixture was diluted with water, and extracted twice with dichloromethane. The combined organic layers were dried (Na2SO4) and concentrated. The resulting residue was purified via MPLC eluting with 20% ethyl acetate in petroleum ether to afford methyl (S,E)-3-(6-(2-(2-chloro-6- (trifluoromethyl)phenyl)prop-1 -en-1-yl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-2-yl)propanoate (250 mg, 22%) as a colorless oil.
  • 12
  • [ 384-16-7 ]
  • 4-(4-(1-(phenylsulfonyl)-3-vinyl-1H-pyrrolo[2,3-b]pyridine-5-yl)-1H-pyrazole-1-yl)piperidine-1-carboxylic acid tert-butyl ester [ No CAS ]
  • C35H33ClF3N5O4S [ No CAS ]
YieldReaction ConditionsOperation in experiment
With tri-tert-butyl phosphine; tetrabutylammomium bromide; palladium diacetate; potassium carbonate; In N,N-dimethyl-formamide; toluene; at 150℃; for 1.5h;Microwave irradiation; The compound 4 - (4 - (1 - (phenyl-sulfonyl) -3 - vinyl - 1H - pyrrolo [2, 3 - b] pyridine -5 - yl) - 1H - pyrazole -1 - yl) piperidine -1 - carboxylic acid tert-butyl ester (1.07 g, 2.0 mmol), 2 - bromo -1 - chloro -3 - (trifluoromethyl) benzene (780 mg, 3.0 mmol), Pd (OAc)2 (9 Mg, 40 mumol), TBAB (650 mg, 2.0 mmol), K2 CO3 (930 Mg, 6.0 mmol), DMF (10 ml) and P (t - Bu)3 (36 Mg, 74 mumol, 1 M toluene solution) are sequentially placed in the microwave in the bottle, the mixture under microwave conditions, for 150 C stirring for 90 minutes, cooled to the room temperature, and then the salt water (150 ml) washing, for DCM (150 mLx 3) extraction, the combined organic phase for salt water (100 ml x 2) washing, anhydrous Na2 SO4 Drying, concentrated under reduced pressure, the residue by silica gel column chromatography (PE/EtOAc (v/v)=4/1) purified PhSO2 Protection of the product (HPLC: 88%). The upper step of the obtained compounds are dissolved in EtOH (40 ml) in, then to the reaction solution is added in an aqueous solution of NaOH (20 ml, 10%), the reaction liquid 90 C stirring for 1.5 hours, cooling to room temperature, concentrated under reduced pressure, the residual aqueous phase for EtOAc (50 ml x 3) extraction. The combined organic phase with anhydrous Na2 SO4 Drying, concentrated under reduced pressure, the residue by silica gel column chromatography (PE/EtOAc (v/v)=1/1) to obtain the title compound as yellow solid (270 mg, 24%).
  • 13
  • [ 384-16-7 ]
  • 4-(4-(1-(phenylsulfonyl)-3-vinyl-1H-pyrrolo[2,3-b]pyridine-5-yl)-1H-pyrazole-1-yl)piperidine-1-carboxylic acid tert-butyl ester [ No CAS ]
  • (E)-4-(4-(3-(2-chloro-6-(trifluoromethyl)styryl)-1H-pyrrolo[2,3-b]pyridine-5-yl)-1H-pyrazole-1-yl)piperidine-1-carboxylic acid tert-butyl [ No CAS ]
  • 14
  • [ 384-16-7 ]
  • 4-(3-formyl-1H-indazol-1-yl)benzoic acid ethyl ester [ No CAS ]
  • 4-(3-[2-chloro-6-(trifluoromethyl)phenyl](hydroxy)methyl}-1H-indazol-1-yl)benzoic acid ethyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
71 mg Under nitrogen substitution,2-Bromo-3-chlorobenzotrifluoride (212 mg)Of tetrahydrofuran (0.7 mL)Was added isopropyl magnesium chloride / lithium chloride complex / tetrahydrofuran solution (1.3 M, 0.63 mL) dropwise at room temperature and stirred for 1 hour.This solution was added to the ice-cooled compound (172 mg) obtained in Example 46c,In diethyl ether (3 mL) over 5 minutes.Thereafter, the mixture was stirred under ice-cooling for 2 hours and at room temperature for 2.5 hours.Since the reaction was not completed,Again <strong>[384-16-7]2-bromo-3-chlorobenzotrifluoride</strong> (212 mg),From isopropyl magnesium chloride / lithium chloride complex / tetrahydrofuran solution (1.3 M, 0.63 mL)Grignard reagent was prepared by the same operation as above,Was added dropwise to the ice-cooled reaction solution over 5 minutes.After stirring for 1 hour under ice cooling, 0.5N hydrochloric acid was added and the mixture was extracted with ethyl acetate.The extract layer was washed successively with water, saturated aqueous sodium hydrogen carbonate solution and saturated brine,After drying with anhydrous sodium sulfate and filtration, the solvent was distilled off under reduced pressure.The obtained residue was purified by silica gel column chromatography (ethyl acetate / hexane) to obtain the title compound (71.0 mg) as a colorless transparent gummy solid.
  • 15
  • [ 384-16-7 ]
  • 4-{3-[2-chloro-6-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl}benzoic acid methyl ester [ No CAS ]
  • 16
  • [ 384-16-7 ]
  • {3-[2-chloro-6-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl}boronic acid [ No CAS ]
  • 17
  • [ 384-16-7 ]
  • methyl 6-{3-[2-chloro-6-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl}pyridine-3-carboxylate [ No CAS ]
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; ;