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

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 Name: 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
• Molecular Formula: C₃₂H₃₁F₃N₆O₃S
• Molecular Weight: 636.70 g/mol
• Exact Mass: 636.21
• IUPAC Name: 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
• SMILES: 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
• InChI: 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
• InChIKey: BAEHGCFWVSUIKH-YADHBBJMSA-N
• XLogP: 5.86
• TPSA: 110.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.70
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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).

Sources

• PubChem CID 130303745 — identifiers, structure, computed properties (public domain)

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