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

C30H28F3N7O3S — CID 118882771

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

N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methylimidazole-4-carboxamide (PubChem CID 118882771) has the molecular formula C30H28F3N7O3S and a molecular weight of 623.66 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methylimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methylimidazole-4-carboxamide
• PubChem CID: 118882771
• Molecular Formula: C30H28F3N7O3S
• Molecular Weight: 623.66 g/mol
• Exact Mass: 623.19
• IUPAC Name: N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methylimidazole-4-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)c5cncn5C)C4)n3)c3cc(F)cc(F)c32)cc1
• InChI: InChI=1S/C30H28F3N7O3S/c1-17-6-8-21(9-7-17)44(42,43)40-15-23(22-10-18(31)11-24(32)27(22)40)28-35-13-25(33)29(38-28)36-19-4-3-5-20(12-19)37-30(41)26-14-34-16-39(26)2/h6-11,13-16,19-20H,3-5,12H2,1-2H3,(H,37,41)(H,35,36,38)/t19-,20+/m0/s1
• InChIKey: OLKLAYFFJTTYAU-VQTJNVASSA-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,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methylimidazole-4-carboxamide?

The IUPAC name of N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methylimidazole-4-carboxamide (CID 118882771) is N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methylimidazole-4-carboxamide.

What is the SMILES notation for N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methylimidazole-4-carboxamide?

The canonical SMILES for N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methylimidazole-4-carboxamide is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)c5cncn5C)C4)n3)c3cc(F)cc(F)c32)cc1.

What is the InChIKey of N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methylimidazole-4-carboxamide?

The InChIKey is OLKLAYFFJTTYAU-VQTJNVASSA-N. The full InChI is InChI=1S/C30H28F3N7O3S/c1-17-6-8-21(9-7-17)44(42,43)40-15-23(22-10-18(31)11-24(32)27(22)40)28-35-13-25(33)29(38-28)36-19-4-3-5-20(12-19)37-30(41)26-14-34-16-39(26)2/h6-11,13-16,19-20H,3-5,12H2,1-2H3,(H,37,41)(H,35,36,38)/t19-,20+/m0/s1.

What are the key properties of N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methylimidazole-4-carboxamide?

N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-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,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 118882771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).