N-[(1S,3R)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-methyl-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide

C32H31F3N6O3S — CID 130303745

IUPACN-[(1S,3R)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-methyl-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@@H]4CCC[C@H](NC(=O)c5cn(C)cn5)C4)c(F)cc3C)c3cc(F)cc(F)c32)cc1
InChIInChI=1S/C32H31F3N6O3S/c1-18-7-9-23(10-8-18)45(43,44)41-15-25(24-12-20(33)13-26(34)30(24)41)29-19(2)11-27(35)31(39-29)37-21-5-4-6-22(14-21)38-32(42)28-16-40(3)17-36-28/h7-13,15-17,21-22H,4-6,14H2,1-3H3,(H,37,39)(H,38,42)/t21-,22+/m1/s1
InChIKeyBAEHGCFWVSUIKH-YADHBBJMSA-N
MW636.70 g/mol
LogP5.86
Rot. Bonds7

About N-[(1S,3R)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-methyl-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide

N-[(1S,3R)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-methyl-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide (PubChem CID 130303745) has the molecular formula C32H31F3N6O3S and a molecular weight of 636.70 g/mol. Its IUPAC name is N-[(1S,3R)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-methyl-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-methyl-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
PubChem CID130303745
Molecular FormulaC32H31F3N6O3S
Molecular Weight636.70 g/mol
Exact Mass636.21
IUPAC NameN-[(1S,3R)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-methyl-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@@H]4CCC[C@H](NC(=O)c5cn(C)cn5)C4)c(F)cc3C)c3cc(F)cc(F)c32)cc1
InChIInChI=1S/C32H31F3N6O3S/c1-18-7-9-23(10-8-18)45(43,44)41-15-25(24-12-20(33)13-26(34)30(24)41)29-19(2)11-27(35)31(39-29)37-21-5-4-6-22(14-21)38-32(42)28-16-40(3)17-36-28/h7-13,15-17,21-22H,4-6,14H2,1-3H3,(H,37,39)(H,38,42)/t21-,22+/m1/s1
InChIKeyBAEHGCFWVSUIKH-YADHBBJMSA-N
XLogP5.86
TPSA110.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.70
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1S,3R)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-methyl-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-methyl-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide?
The IUPAC name of N-[(1S,3R)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-methyl-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide (CID 130303745) is N-[(1S,3R)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-methyl-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[(1S,3R)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-methyl-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-[(1S,3R)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-methyl-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide is Cc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@@H]4CCC[C@H](NC(=O)c5cn(C)cn5)C4)c(F)cc3C)c3cc(F)cc(F)c32)cc1.
What is the InChIKey of N-[(1S,3R)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-methyl-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide?
The InChIKey is BAEHGCFWVSUIKH-YADHBBJMSA-N. The full InChI is InChI=1S/C32H31F3N6O3S/c1-18-7-9-23(10-8-18)45(43,44)41-15-25(24-12-20(33)13-26(34)30(24)41)29-19(2)11-27(35)31(39-29)37-21-5-4-6-22(14-21)38-32(42)28-16-40(3)17-36-28/h7-13,15-17,21-22H,4-6,14H2,1-3H3,(H,37,39)(H,38,42)/t21-,22+/m1/s1.
What are the key properties of N-[(1S,3R)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-methyl-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide?
N-[(1S,3R)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-methyl-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide has a molecular weight of 636.70 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-methyl-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 130303745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).