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Chemical Structure| 85118-03-2 Chemical Structure| 85118-03-2

Structure of 85118-03-2

Chemical Structure| 85118-03-2

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CAS No.: 85118-03-2

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Product Details of [ 85118-03-2 ]

CAS No. :85118-03-2
Formula : C7H5F2NO
M.W : 157.12
SMILES Code : O=C(N)C1=CC(F)=CC=C1F
MDL No. :MFCD00015548
InChI Key :BJKWHAILFUUIRT-UHFFFAOYSA-N
Pubchem ID :522831

Safety of [ 85118-03-2 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Computational Chemistry of [ 85118-03-2 ] Show Less

Physicochemical Properties

Num. heavy atoms 11
Num. arom. heavy atoms 6
Fraction Csp3 0.0
Num. rotatable bonds 1
Num. H-bond acceptors 3.0
Num. H-bond donors 1.0
Molar Refractivity 34.45
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

43.09 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

1.06
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

1.42
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

1.9
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

2.06
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

1.82
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.65

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-2.05
Solubility 1.41 mg/ml ; 0.00899 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-1.93
Solubility 1.85 mg/ml ; 0.0118 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-2.53
Solubility 0.462 mg/ml ; 0.00294 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-6.25 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 1.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 1.1

Application In Synthesis of [ 85118-03-2 ]

* 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 [ 85118-03-2 ]

[ 85118-03-2 ] Synthesis Path-Downstream   1~8

  • 2
  • [ 85118-03-2 ]
  • [ 292858-05-0 ]
  • [ 1342804-17-4 ]
YieldReaction ConditionsOperation in experiment
at 100.0℃; for 15.0h;Sealed tube; Example 4((S -N-((R)-l-(5-benzyl-2-(2,5-difluorophenyl)oxazol-4-yl)-2,2-dimethylpropyl)-N- -4-fluoropyrrolidiii-3-yl)methyl)-2-hydroxypropanainide[00160] Ethyl 3-bromo-2-oxo-4-phenylbutanoate (3.0 g, 10.5 mmol) and 2,5- difluorobenzamide (4.0 g, 25.5 mmol) in a seal tube was heated at 100 C for 15 h. After cooled down, the precipitate was filtered off with methanol washes. After the filtrate was removed in vacuo, the crude product was purified by automated column chromatography (10% to 60% EtOAc in Hexanes). Ethyl 5-benzyl-2-(2,5-difluorophenyl)oxazole-4- carboxylate contaminated with inseparable side products was obtained (735 mg, 20.4%), which was used for the next step without any further purification. LC/MS (uplc): MH+ 344.1, 1.15 min.
  • 3
  • [ 85118-03-2 ]
  • tert-butyl 4-(10-bromo-2-oxo-1,2-dihydropyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate [ No CAS ]
  • tert-butyl 4-{10-[(2,5-difluorobenzoyl)amino]-2-oxo-1,2-dihydropyrimiclo[1,2-b]indazol-4-yl}piperidine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
65% With potassium phosphate; t-BuBrettPhos; [(2-di-tert-butylphosphino-3,6-dimethoxy-2?,4?,6?-triisopropyl-1,1?-biphenyl)-2-(2?-amino-1,1?-biphenyl)]palladium(II) methanesulfonate; at 110.0℃; for 16.0h;Inert atmosphere; Under argon, tert-butyl 4-(10-bromo-2-oxo-l,2-dihydropyrimido[l,2-b]indazol-4-yl)piperidine-l- carboxylate (200 mg, 447 muiotaetaomicron), <strong>[85118-03-2]2,5-difluorobenzamide</strong> (176 mg, 1.12 mmol), Tripotassium phosphate (133 mg, 626 muiotaetaomicron), tBuBrettPhos (13.0 mg, 26.8 muiotaetaomicron), and tBuBrettPhos Pd G3 (22.9 mg, 26.8 muiotaetaomicron) were dissolved in l-Methoxy-2-propanol (5.0 ml, 52 mmol). The mixture was stirred at 110 C for 16 h and then purified via reverse phase chromatography (Method: Reprosil CI 8; 10 muiotaeta; 125x30 mm / flow: 50 ml/min / solvents: A = water (0,01% formic acid), B = Acetonitrile / gradient 0.00-4.25 min = 20%B, 4.50min = 30%B, 19.00-22.50min = 100%B, 22.75-25.00min = 20%B) which afforded the product after drying in vacuo. The obtained amout was 153 mg (100 % purity, 65 % of theory). LC-MS (Method 1): Rt = 1.20 min; MS (ESIpos): m/z = 524 [M+H]+
  • 4
  • [ 85118-03-2 ]
  • tert-butyl 4-(10-bromo-2-oxo-1,2-dihydropyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate [ No CAS ]
  • 2,5-difluoro-N-[2-oxo-4-(piperidin-4-yl)-1,2-dihydropyrimido[1,2-b]indazol-10-yl]benzamide hydrochloride [ No CAS ]
  • 5
  • [ 85118-03-2 ]
  • [ 651768-37-5 ]
  • 2,5-difluoro-N-(2-(2-methoxyethyl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinolin-6-yl)benzamide [ No CAS ]
  • 6
  • [ 85118-03-2 ]
  • (E)-7-fluoro-3-(4-hydroxy-3,5-dimethoxybenzylidene)-2,3-dihydropyrrolo[1,2-a]quinazolin-5(1H)-one [ No CAS ]
  • 7
  • [ 5264-35-7 ]
  • [ 85118-03-2 ]
  • 7-fluoro-2,3-dihydropyrrolo[1,2-a]quinazolin-5(1H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
at 120.0℃; for 8.0h; A mixture of <strong>[85118-03-2]2,5-difluorobenzamide</strong> (500 mg, 3.18 mmol) and 5-methoxy-3,4-dihydro-2H- pyrrole (945 mg, 9.54 mmol) were heated at 120C for 8 h. The reaction mixture was cooled to rt and dissolved in 5% MeOH in DCM and concentrated // vacuo. The crude was purified by Combiflash using 5% MeOH in DCM to afford 7-fluoro-2,3-dihydropyrrolo[l,2-a]quinazoIin- 5(lH)-one (3) as light red solid. (0367) HRMS (ESI) [M+Hf calc. for C11H9FN2O 204.07, found: 205.01 [M+H]+ (0368) LCMS (Method A): m/z 205.01 (M+H)+ (ES+), at 4,00 min (95,32%) . -NMR (400 MHz; DMSO-de): delta = 7.73 - 7.70 (m, 2H), 7.61 - 7.58 (m, IH), 4.26 (t, J= 6.2 Hz, (0369) 2H), 3.05-3.01 (t, J= 6.4 Hz, 2H), 2.27 - 2.23 (m, 2H).
  • 8
  • [ 758-96-3 ]
  • [ 85118-03-2 ]
  • N,N'-methylenebis(2,5-difluorobenzamide) [ No CAS ]
 

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