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Chemical Structure| 194804-85-8 Chemical Structure| 194804-85-8
Chemical Structure| 194804-85-8

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CAS No.: 194804-85-8

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Product Details of [ 194804-85-8 ]

CAS No. :194804-85-8
Formula : C7H5F2NO2
M.W : 173.12
SMILES Code : O=C(O)C1=CC=C(N)C(F)=C1F
MDL No. :MFCD04114097
Boiling Point : No data available
InChI Key :NGORASPPURCGPF-UHFFFAOYSA-N
Pubchem ID :2762775

Safety of [ 194804-85-8 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H332-H335
Precautionary Statements:P280-P305+P351+P338-P310

Calculated chemistry of [ 194804-85-8 ] Show Less

Physicochemical Properties

Num. heavy atoms 12
Num. arom. heavy atoms 6
Fraction Csp3 0.0
Num. rotatable bonds 1
Num. H-bond acceptors 4.0
Num. H-bond donors 2.0
Molar Refractivity 37.72
TPSA ?

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

63.32 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

0.86
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

0.97
Log Po/w (WLOGP)?

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

2.09
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.

0.75
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

1.36
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.21

Water Solubility

Log S (ESOL):?

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

-1.83
Solubility 2.57 mg/ml ; 0.0148 mol/l
Class?

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

Very soluble
Log S (Ali)?

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

-1.89
Solubility 2.24 mg/ml ; 0.013 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

-1.97
Solubility 1.87 mg/ml ; 0.0108 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.

-6.67 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.

0.56

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

1.0 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)

 1.31

Application In Synthesis of [ 194804-85-8 ]

* 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 [ 194804-85-8 ]

[ 194804-85-8 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 194804-85-8 ]
  • [ 1124212-41-4 ]
  • [ 1124214-10-3 ]
YieldReaction ConditionsOperation in experiment
With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; triethylamine; In dichloromethane; ethyl acetate; To <strong>[194804-85-8]4-amino-2,3-difluorobenzoic acid</strong> (4.19 mmol, 725 mg) and N-tert-butyl-3(piperazin-1-ylmethyl)benzamide (2.54 mmol, 700 mg) and triethylamine (10.76 mmol, 1.5 mL, 1089 mg) in dichloromethane (30 mL) was added 1-propanephosphonic acid cyclic anhydride (6.75 mmol, 4 mL, 4296 mg, 50% solution in ethyl acetate) dropwise. The mixture was allowed to stir for 2 hours and then ethyl acetate was added, The organic mixture was washed with saturated sodium hydrogen carbonate, water, and saturated sodium chloride. The organic phase was dried with sodium sulfate, filtered and concentrated under reduced pressure to give the title compound (1.28 g), MS (ESI) m/z 431.6 [M+H]+
With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; triethylamine; In dichloromethane; ethyl acetate; for 2.0h; To <strong>[194804-85-8]4-amino-2,3-difluorobenzoic acid</strong> (4.19mmol, 725mg) and N-tert-butyl-3-(piperazin-1- ylmethyl)benzamide (2.54mmol, 700mg) and triethylamine (10.76mmol, 1.5mL, 1089mg) in dichloromethane (3OmL) was added 1-propanephosphonic acid cyclic anhydride (6.75 mmol, 4ml_, 4296mg, 50% solution in ethyl acetate) dropwise. The mixture was allowed to stir for 2 hours and then ethyl acetate was added. The organic mixture was washed with saturated sodium hydrogen carbonate, water, and saturated sodium chloride. The organic phase was dried with sodium sulfate, filtered and concentrated under reduced pressure to give the title compound (1.28g). MS (ESI) m/z 431.6 [M+H]+
  • 2
  • [ 194804-85-8 ]
  • [ 1436426-21-9 ]
  • [ 1436422-79-5 ]
YieldReaction ConditionsOperation in experiment
With triethylamine; HATU; In N,N-dimethyl-formamide; at 50.0℃; for 18.0h;Sealed tube; A mixture of <strong>[194804-85-8]4-amino-2,3-difluorobenzoic acid</strong> (45.0 mg, 0.260 mmol), 4-chloro-2-(4- (3,3,3-trifluoropropyl)piperazin-l-yl)aniline (80 mg, 0.260 mmol), HATU (148 mg, 0.390 mmol) and TEA (0.109 mL, 0.780 mmol) in DMF (1 mL) was heated to 50 C for 18 h in a 5 mL sealed scintillation vial. The mixture was purified by preparative HPLC (10 -95 MeCN/H20) to give the product as white solid. LC/MS m/z = 463.4 [M+H]+; 1H NMR (400 MHz, CD3OD) delta ppm 2.92 (m, 2H), 3.31 (m, 4H), 3.68-3.53 (m, 6H), 6.78 (dd, 7i=72=7.9 Hz, 1H), 7.32 (d, 7 = 8.4 Hz, 1H), 7.42 (s, 1H), 7.66 (dd, 7i= 72=9.1Hz, 1H), 8.44 (d, 7 = 8.6 Hz, 1H).
  • 3
  • [ 194804-85-8 ]
  • [ 593-51-1 ]
  • C8H8F2N2O [ No CAS ]
YieldReaction ConditionsOperation in experiment
67% With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In dichloromethane; at 20.0℃; To a stirred solution of<strong>[194804-85-8]4-amino-2,3-difluorobenzoic acid</strong> (CAS: 194804-85-8) (500 mg, 2.89 mmol) in DMF (10 mL) at room temperature were added HOBt (585 mg, 4.34 mmol), EDCI (832 mg, 4.34 mmol), Et;N (1.2 g, 11.56 mmol) and methylamine hydrochloride (MeNH2 HCI) (390 mg, 5.78 mmol). The reaction was stirred at room temperature overnight. The reaction mixture was diluted with water (50 mL) and extracted with EtOAc (50 mL X 3). The combined organic layers were washed with water (50 mL X 3), dried over anhydrous Na2SOx,,filtered and concentrated. The residue was purified by silica gel column chromatography eluted withDCM/MeOH (from 30/1 to 20/1, v/v) to give intermediate 154 (360 mg, 67% yield) as a brown solid.
 

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