N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S)-4-[(4,4-difluorocyclohexyl)methyl-methylamino]-2-(difluoromethoxymethyl)pyrrolidin-1-yl]benzamide

C32H40F4N4O4S — CID 166650281

IUPACN-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S)-4-[(4,4-difluorocyclohexyl)methyl-methylamino]-2-(difluoromethoxymethyl)pyrrolidin-1-yl]benzamide
SMILESCCS(=O)(=O)c1ccc([C@H](CC#N)NC(=O)c2ccc(N3CC(N(C)CC4CCC(F)(F)CC4)C[C@H]3COC(F)F)cc2)cc1
InChIInChI=1S/C32H40F4N4O4S/c1-3-45(42,43)28-10-6-23(7-11-28)29(14-17-37)38-30(41)24-4-8-25(9-5-24)40-20-26(18-27(40)21-44-31(33)34)39(2)19-22-12-15-32(35,36)16-13-22/h4-11,22,26-27,29,31H,3,12-16,18-21H2,1-2H3,(H,38,41)/t26?,27-,29-/m0/s1
InChIKeyDIVCZSIUBRKLLZ-NAUKPKSFSA-N
MW652.76 g/mol
LogP5.81
Rot. Bonds13

About N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S)-4-[(4,4-difluorocyclohexyl)methyl-methylamino]-2-(difluoromethoxymethyl)pyrrolidin-1-yl]benzamide

N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S)-4-[(4,4-difluorocyclohexyl)methyl-methylamino]-2-(difluoromethoxymethyl)pyrrolidin-1-yl]benzamide (PubChem CID 166650281) has the molecular formula C32H40F4N4O4S and a molecular weight of 652.76 g/mol. Its IUPAC name is N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S)-4-[(4,4-difluorocyclohexyl)methyl-methylamino]-2-(difluoromethoxymethyl)pyrrolidin-1-yl]benzamide.

Molecular Properties

Compound NameN-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S)-4-[(4,4-difluorocyclohexyl)methyl-methylamino]-2-(difluoromethoxymethyl)pyrrolidin-1-yl]benzamide
PubChem CID166650281
Molecular FormulaC32H40F4N4O4S
Molecular Weight652.76 g/mol
Exact Mass652.27
IUPAC NameN-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S)-4-[(4,4-difluorocyclohexyl)methyl-methylamino]-2-(difluoromethoxymethyl)pyrrolidin-1-yl]benzamide
SMILESCCS(=O)(=O)c1ccc([C@H](CC#N)NC(=O)c2ccc(N3CC(N(C)CC4CCC(F)(F)CC4)C[C@H]3COC(F)F)cc2)cc1
InChIInChI=1S/C32H40F4N4O4S/c1-3-45(42,43)28-10-6-23(7-11-28)29(14-17-37)38-30(41)24-4-8-25(9-5-24)40-20-26(18-27(40)21-44-31(33)34)39(2)19-22-12-15-32(35,36)16-13-22/h4-11,22,26-27,29,31H,3,12-16,18-21H2,1-2H3,(H,38,41)/t26?,27-,29-/m0/s1
InChIKeyDIVCZSIUBRKLLZ-NAUKPKSFSA-N
XLogP5.81
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.76
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S)-4-[(4,4-difluorocyclohexyl)methyl-methylamino]-2-(difluoromethoxymethyl)pyrrolidin-1-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5S)-2-(difluoromethoxymethyl)-5-phenylpiperidin-1-yl]benzamide
CID 156774147
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5R)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(difluoromethoxymethyl)piperidin-1-yl]benzamide
CID 156774060
benzyl N-[(3S,5S)-1-[4-[[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]carbamoyl]phenyl]-5-(difluoromethoxymethyl)pyrrolidin-3-yl]carbamate
CID 166644355
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]benzamide
CID 166650302
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S)-2-(difluoromethoxymethyl)-4-[[6-(trifluoromethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]benzamide
CID 166650389
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5R)-2-(difluoromethoxymethyl)-5-(4-fluorophenyl)-1,3-thiazinan-3-yl]benzamide
CID 166650401
N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2R,5S)-2-(cyclopropylmethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide
CID 166644108
4-[(2S)-2-(difluoromethoxymethyl)-5-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 146298057
N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5S)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-fluorobenzamide
CID 166644274
4-[(2R,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 166644468
4-[2-(difluoromethoxymethyl)-4-fluoro-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 146297998
methyl N-[(2R)-2-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoyl]amino]-2-(4-ethylsulfonylphenyl)ethyl]carbamate
CID 156774037

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S)-4-[(4,4-difluorocyclohexyl)methyl-methylamino]-2-(difluoromethoxymethyl)pyrrolidin-1-yl]benzamide?
The IUPAC name of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S)-4-[(4,4-difluorocyclohexyl)methyl-methylamino]-2-(difluoromethoxymethyl)pyrrolidin-1-yl]benzamide (CID 166650281) is N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S)-4-[(4,4-difluorocyclohexyl)methyl-methylamino]-2-(difluoromethoxymethyl)pyrrolidin-1-yl]benzamide.
What is the SMILES notation for N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S)-4-[(4,4-difluorocyclohexyl)methyl-methylamino]-2-(difluoromethoxymethyl)pyrrolidin-1-yl]benzamide?
The canonical SMILES for N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S)-4-[(4,4-difluorocyclohexyl)methyl-methylamino]-2-(difluoromethoxymethyl)pyrrolidin-1-yl]benzamide is CCS(=O)(=O)c1ccc([C@H](CC#N)NC(=O)c2ccc(N3CC(N(C)CC4CCC(F)(F)CC4)C[C@H]3COC(F)F)cc2)cc1.
What is the InChIKey of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S)-4-[(4,4-difluorocyclohexyl)methyl-methylamino]-2-(difluoromethoxymethyl)pyrrolidin-1-yl]benzamide?
The InChIKey is DIVCZSIUBRKLLZ-NAUKPKSFSA-N. The full InChI is InChI=1S/C32H40F4N4O4S/c1-3-45(42,43)28-10-6-23(7-11-28)29(14-17-37)38-30(41)24-4-8-25(9-5-24)40-20-26(18-27(40)21-44-31(33)34)39(2)19-22-12-15-32(35,36)16-13-22/h4-11,22,26-27,29,31H,3,12-16,18-21H2,1-2H3,(H,38,41)/t26?,27-,29-/m0/s1.
What are the key properties of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S)-4-[(4,4-difluorocyclohexyl)methyl-methylamino]-2-(difluoromethoxymethyl)pyrrolidin-1-yl]benzamide?
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S)-4-[(4,4-difluorocyclohexyl)methyl-methylamino]-2-(difluoromethoxymethyl)pyrrolidin-1-yl]benzamide has a molecular weight of 652.76 g/mol, XLogP of 5.81, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S)-4-[(4,4-difluorocyclohexyl)methyl-methylamino]-2-(difluoromethoxymethyl)pyrrolidin-1-yl]benzamide is sourced from PubChem (CID 166650281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).