2-(benzimidazol-1-yl)-N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-2,3-dimethylbut-1-enyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide

C40H40ClF2N7O5S2 — CID 146247923

IUPAC2-(benzimidazol-1-yl)-N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-2,3-dimethylbut-1-enyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide
SMILESCC(=Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(C)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2cnc3ccccc32)n1)C(C)(C)S(=O)(=O)C1CC1
InChIInChI=1S/C40H40ClF2N7O5S2/c1-23(40(2,3)57(54,55)28-11-12-28)16-27-10-13-29(30-14-15-31(41)36-38(30)49(4)47-39(36)48-56(5,52)53)37(45-27)33(19-24-17-25(42)20-26(43)18-24)46-35(51)21-50-22-44-32-8-6-7-9-34(32)50/h6-10,13-18,20,22,28,33H,11-12,19,21H2,1-5H3,(H,46,51)(H,47,48)/t33-/m0/s1
InChIKeyUSSYVTCILNFGSN-XIFFEERXSA-N
MW836.39 g/mol
LogP7.15
Rot. Bonds13

About 2-(benzimidazol-1-yl)-N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-2,3-dimethylbut-1-enyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide

2-(benzimidazol-1-yl)-N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-2,3-dimethylbut-1-enyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide (PubChem CID 146247923) has the molecular formula C40H40ClF2N7O5S2 and a molecular weight of 836.39 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-2,3-dimethylbut-1-enyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-2,3-dimethylbut-1-enyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide
PubChem CID146247923
Molecular FormulaC40H40ClF2N7O5S2
Molecular Weight836.39 g/mol
Exact Mass835.22
IUPAC Name2-(benzimidazol-1-yl)-N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-2,3-dimethylbut-1-enyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide
SMILESCC(=Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(C)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2cnc3ccccc32)n1)C(C)(C)S(=O)(=O)C1CC1
InChIInChI=1S/C40H40ClF2N7O5S2/c1-23(40(2,3)57(54,55)28-11-12-28)16-27-10-13-29(30-14-15-31(41)36-38(30)49(4)47-39(36)48-56(5,52)53)37(45-27)33(19-24-17-25(42)20-26(43)18-24)46-35(51)21-50-22-44-32-8-6-7-9-34(32)50/h6-10,13-18,20,22,28,33H,11-12,19,21H2,1-5H3,(H,46,51)(H,47,48)/t33-/m0/s1
InChIKeyUSSYVTCILNFGSN-XIFFEERXSA-N
XLogP7.15
TPSA157.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.39
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-(benzimidazol-1-yl)-N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-2,3-dimethylbut-1-enyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-2,3-dimethylbut-1-enyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide?
The IUPAC name of 2-(benzimidazol-1-yl)-N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-2,3-dimethylbut-1-enyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide (CID 146247923) is 2-(benzimidazol-1-yl)-N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-2,3-dimethylbut-1-enyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-(benzimidazol-1-yl)-N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-2,3-dimethylbut-1-enyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide?
The canonical SMILES for 2-(benzimidazol-1-yl)-N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-2,3-dimethylbut-1-enyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide is CC(=Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(C)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2cnc3ccccc32)n1)C(C)(C)S(=O)(=O)C1CC1.
What is the InChIKey of 2-(benzimidazol-1-yl)-N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-2,3-dimethylbut-1-enyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide?
The InChIKey is USSYVTCILNFGSN-XIFFEERXSA-N. The full InChI is InChI=1S/C40H40ClF2N7O5S2/c1-23(40(2,3)57(54,55)28-11-12-28)16-27-10-13-29(30-14-15-31(41)36-38(30)49(4)47-39(36)48-56(5,52)53)37(45-27)33(19-24-17-25(42)20-26(43)18-24)46-35(51)21-50-22-44-32-8-6-7-9-34(32)50/h6-10,13-18,20,22,28,33H,11-12,19,21H2,1-5H3,(H,46,51)(H,47,48)/t33-/m0/s1.
What are the key properties of 2-(benzimidazol-1-yl)-N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-2,3-dimethylbut-1-enyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide?
2-(benzimidazol-1-yl)-N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-2,3-dimethylbut-1-enyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide has a molecular weight of 836.39 g/mol, XLogP of 7.15, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-2,3-dimethylbut-1-enyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide is sourced from PubChem (CID 146247923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).