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]-2-imidazol-1-ylacetamide

C36H38ClF2N7O5S2 — CID 146247904

IUPACN-[(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]-2-imidazol-1-ylacetamide
SMILESCC(=Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(C)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2ccnc2)n1)C(C)(C)S(=O)(=O)C1CC1
InChIInChI=1S/C36H38ClF2N7O5S2/c1-21(36(2,3)53(50,51)26-7-8-26)14-25-6-9-27(28-10-11-29(37)32-34(28)45(4)43-35(32)44-52(5,48)49)33(41-25)30(17-22-15-23(38)18-24(39)16-22)42-31(47)19-46-13-12-40-20-46/h6,9-16,18,20,26,30H,7-8,17,19H2,1-5H3,(H,42,47)(H,43,44)/t30-/m0/s1
InChIKeyCQINXFALVWEFNC-PMERELPUSA-N
MW786.33 g/mol
LogP5.99
Rot. Bonds13

About 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]-2-imidazol-1-ylacetamide

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]-2-imidazol-1-ylacetamide (PubChem CID 146247904) has the molecular formula C36H38ClF2N7O5S2 and a molecular weight of 786.33 g/mol. Its IUPAC name is 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]-2-imidazol-1-ylacetamide.

Molecular Properties

Compound NameN-[(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]-2-imidazol-1-ylacetamide
PubChem CID146247904
Molecular FormulaC36H38ClF2N7O5S2
Molecular Weight786.33 g/mol
Exact Mass785.20
IUPAC NameN-[(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]-2-imidazol-1-ylacetamide
SMILESCC(=Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(C)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2ccnc2)n1)C(C)(C)S(=O)(=O)C1CC1
InChIInChI=1S/C36H38ClF2N7O5S2/c1-21(36(2,3)53(50,51)26-7-8-26)14-25-6-9-27(28-10-11-29(37)32-34(28)45(4)43-35(32)44-52(5,48)49)33(41-25)30(17-22-15-23(38)18-24(39)16-22)42-31(47)19-46-13-12-40-20-46/h6,9-16,18,20,26,30H,7-8,17,19H2,1-5H3,(H,42,47)(H,43,44)/t30-/m0/s1
InChIKeyCQINXFALVWEFNC-PMERELPUSA-N
XLogP5.99
TPSA157.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.33
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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]-2-imidazol-1-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-2-imidazol-1-ylacetamide?
The IUPAC name of 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]-2-imidazol-1-ylacetamide (CID 146247904) is 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]-2-imidazol-1-ylacetamide.
What is the SMILES notation for 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]-2-imidazol-1-ylacetamide?
The canonical SMILES for 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]-2-imidazol-1-ylacetamide is CC(=Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(C)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2ccnc2)n1)C(C)(C)S(=O)(=O)C1CC1.
What is the InChIKey of 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]-2-imidazol-1-ylacetamide?
The InChIKey is CQINXFALVWEFNC-PMERELPUSA-N. The full InChI is InChI=1S/C36H38ClF2N7O5S2/c1-21(36(2,3)53(50,51)26-7-8-26)14-25-6-9-27(28-10-11-29(37)32-34(28)45(4)43-35(32)44-52(5,48)49)33(41-25)30(17-22-15-23(38)18-24(39)16-22)42-31(47)19-46-13-12-40-20-46/h6,9-16,18,20,26,30H,7-8,17,19H2,1-5H3,(H,42,47)(H,43,44)/t30-/m0/s1.
What are the key properties of 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]-2-imidazol-1-ylacetamide?
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]-2-imidazol-1-ylacetamide has a molecular weight of 786.33 g/mol, XLogP of 5.99, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-2-imidazol-1-ylacetamide is sourced from PubChem (CID 146247904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).