N-[(1R)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide

C30H28F3N7O3S — CID 158517307

About N-[(1R)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide

N-[(1R)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide (PubChem CID 158517307) has the molecular formula C30H28F3N7O3S and a molecular weight of 623.66 g/mol. Its IUPAC name is N-[(1R)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
• PubChem CID: 158517307
• Molecular Formula: C30H28F3N7O3S
• Molecular Weight: 623.66 g/mol
• Exact Mass: 623.19
• IUPAC Name: N-[(1R)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3nc(NC4CCC[C@@H](NC(=O)c5cn(C)cn5)C4)c(F)cc3F)c3cc(F)cnc32)cc1
• InChI: InChI=1S/C30H28F3N7O3S/c1-17-6-8-21(9-7-17)44(42,43)40-14-23(22-10-18(31)13-34-29(22)40)27-24(32)12-25(33)28(38-27)36-19-4-3-5-20(11-19)37-30(41)26-15-39(2)16-35-26/h6-10,12-16,19-20H,3-5,11H2,1-2H3,(H,36,38)(H,37,41)/t19?,20-/m1/s1
• InChIKey: UWWODSKDXCQRAS-GFOWMXPYSA-N
• XLogP: 4.95
• TPSA: 123.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.66
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide?

The IUPAC name of N-[(1R)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide (CID 158517307) is N-[(1R)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide.

What is the SMILES notation for N-[(1R)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide?

The canonical SMILES for N-[(1R)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide is Cc1ccc(S(=O)(=O)n2cc(-c3nc(NC4CCC[C@@H](NC(=O)c5cn(C)cn5)C4)c(F)cc3F)c3cc(F)cnc32)cc1.

What is the InChIKey of N-[(1R)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide?

The InChIKey is UWWODSKDXCQRAS-GFOWMXPYSA-N. The full InChI is InChI=1S/C30H28F3N7O3S/c1-17-6-8-21(9-7-17)44(42,43)40-14-23(22-10-18(31)13-34-29(22)40)27-24(32)12-25(33)28(38-27)36-19-4-3-5-20(11-19)37-30(41)26-15-39(2)16-35-26/h6-10,12-16,19-20H,3-5,11H2,1-2H3,(H,36,38)(H,37,41)/t19?,20-/m1/s1.

What are the key properties of N-[(1R)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide?

N-[(1R)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide has a molecular weight of 623.66 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 158517307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).