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

C34H30F2N6O3S — CID 130305803

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

N-[(1R,3S)-3-[[5-cyano-3-fluoro-6-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-2-pyridinyl]amino]cyclohexyl]pyridine-2-carboxamide (PubChem CID 130305803) has the molecular formula C34H30F2N6O3S and a molecular weight of 640.72 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[5-cyano-3-fluoro-6-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-2-pyridinyl]amino]cyclohexyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,3S)-3-[[5-cyano-3-fluoro-6-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-2-pyridinyl]amino]cyclohexyl]pyridine-2-carboxamide
• PubChem CID: 130305803
• Molecular Formula: C34H30F2N6O3S
• Molecular Weight: 640.72 g/mol
• Exact Mass: 640.21
• IUPAC Name: N-[(1R,3S)-3-[[5-cyano-3-fluoro-6-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-2-pyridinyl]amino]cyclohexyl]pyridine-2-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@H]4CCC[C@@H](NC(=O)c5ccccn5)C4)c(F)cc3C#N)c3cc(C)cc(F)c32)cc1
• InChI: InChI=1S/C34H30F2N6O3S/c1-20-9-11-25(12-10-20)46(44,45)42-19-27(26-14-21(2)15-28(35)32(26)42)31-22(18-37)16-29(36)33(41-31)39-23-6-5-7-24(17-23)40-34(43)30-8-3-4-13-38-30/h3-4,8-16,19,23-24H,5-7,17H2,1-2H3,(H,39,41)(H,40,43)/t23-,24+/m0/s1
• InChIKey: PUZPVHRVVUJKDO-BJKOFHAPSA-N
• XLogP: 6.26
• TPSA: 129.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.72
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[5-cyano-3-fluoro-6-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-2-pyridinyl]amino]cyclohexyl]pyridine-2-carboxamide?

The IUPAC name of N-[(1R,3S)-3-[[5-cyano-3-fluoro-6-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-2-pyridinyl]amino]cyclohexyl]pyridine-2-carboxamide (CID 130305803) is N-[(1R,3S)-3-[[5-cyano-3-fluoro-6-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-2-pyridinyl]amino]cyclohexyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[(1R,3S)-3-[[5-cyano-3-fluoro-6-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-2-pyridinyl]amino]cyclohexyl]pyridine-2-carboxamide?

The canonical SMILES for N-[(1R,3S)-3-[[5-cyano-3-fluoro-6-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-2-pyridinyl]amino]cyclohexyl]pyridine-2-carboxamide is Cc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@H]4CCC[C@@H](NC(=O)c5ccccn5)C4)c(F)cc3C#N)c3cc(C)cc(F)c32)cc1.

What is the InChIKey of N-[(1R,3S)-3-[[5-cyano-3-fluoro-6-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-2-pyridinyl]amino]cyclohexyl]pyridine-2-carboxamide?

The InChIKey is PUZPVHRVVUJKDO-BJKOFHAPSA-N. The full InChI is InChI=1S/C34H30F2N6O3S/c1-20-9-11-25(12-10-20)46(44,45)42-19-27(26-14-21(2)15-28(35)32(26)42)31-22(18-37)16-29(36)33(41-31)39-23-6-5-7-24(17-23)40-34(43)30-8-3-4-13-38-30/h3-4,8-16,19,23-24H,5-7,17H2,1-2H3,(H,39,41)(H,40,43)/t23-,24+/m0/s1.

What are the key properties of N-[(1R,3S)-3-[[5-cyano-3-fluoro-6-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-2-pyridinyl]amino]cyclohexyl]pyridine-2-carboxamide?

N-[(1R,3S)-3-[[5-cyano-3-fluoro-6-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-2-pyridinyl]amino]cyclohexyl]pyridine-2-carboxamide has a molecular weight of 640.72 g/mol, XLogP of 6.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3S)-3-[[5-cyano-3-fluoro-6-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-2-pyridinyl]amino]cyclohexyl]pyridine-2-carboxamide is sourced from PubChem (CID 130305803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).