cis-(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]methyl]cyclohexan-1-amine;N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;1-methylimidazole-4-carboxylic acid

C87H87F9N20O8S2 — CID 157433553

About cis-(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]methyl]cyclohexan-1-amine;N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;1-methylimidazole-4-carboxylic acid

cis-(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]methyl]cyclohexan-1-amine;N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;1-methylimidazole-4-carboxylic acid (PubChem CID 157433553) has the molecular formula C87H87F9N20O8S2 and a molecular weight of 1775.90 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]methyl]cyclohexan-1-amine;N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;1-methylimidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]methyl]cyclohexan-1-amine;N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;1-methylimidazole-4-carboxylic acid
• PubChem CID: 157433553
• Molecular Formula: C87H87F9N20O8S2
• Molecular Weight: 1775.90 g/mol
• Exact Mass: 1774.63
• IUPAC Name: cis-(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]methyl]cyclohexan-1-amine;N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;1-methylimidazole-4-carboxylic acid
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3nc(C)c(F)c(C[C@H]4CCC[C@@H](N)C4)n3)c3cc(F)cc(F)c32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3nc(C)c(F)c(N[C@H]4CCC[C@@H](NC(=O)c5cn(C)cn5)C4)n3)c3cc(F)cc(F)c32)cc1.Cc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc(N[C@H]2CCC[C@@H](NC(=O)c3cn(C)cn3)C2)c1F.Cn1cnc(C(=O)O)c1
• InChI: InChI=1S/C31H30F3N7O3S.C27H27F3N4O2S.C24H24F3N7O.C5H6N2O2/c1-17-7-9-22(10-8-17)45(43,44)41-14-24(23-11-19(32)12-25(33)28(23)41)29-36-18(2)27(34)30(39-29)37-20-5-4-6-21(13-20)38-31(42)26-15-40(3)16-35-26;1-15-6-8-20(9-7-15)37(35,36)34-14-22(21-12-18(28)13-23(29)26(21)34)27-32-16(2)25(30)24(33-27)11-17-4-3-5-19(31)10-17;1-12-20(27)23(33-22(30-12)17-9-28-21-16(17)6-13(25)7-18(21)26)31-14-4-3-5-15(8-14)32-24(35)19-10-34(2)11-29-19;1-7-2-4(5(8)9)6-3-7/h7-12,14-16,20-21H,4-6,13H2,1-3H3,(H,38,42)(H,36,37,39);6-9,12-14,17,19H,3-5,10-11,31H2,1-2H3;6-7,9-11,14-15,28H,3-5,8H2,1-2H3,(H,32,35)(H,30,31,33);2-3H,1H3,(H,8,9)/t20-,21+;17-,19+;14-,15+;/m000./s1
• InChIKey: BQVFUSWPMYPGMG-ZAYXIUMTSA-N
• XLogP: 15.04
• TPSA: 370.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1775.90
LogP ≤ 5	15.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]methyl]cyclohexan-1-amine;N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;1-methylimidazole-4-carboxylic acid?

The IUPAC name of cis-(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]methyl]cyclohexan-1-amine;N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;1-methylimidazole-4-carboxylic acid (CID 157433553) is cis-(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]methyl]cyclohexan-1-amine;N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;1-methylimidazole-4-carboxylic acid.

What is the SMILES notation for cis-(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]methyl]cyclohexan-1-amine;N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;1-methylimidazole-4-carboxylic acid?

The canonical SMILES for cis-(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]methyl]cyclohexan-1-amine;N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;1-methylimidazole-4-carboxylic acid is Cc1ccc(S(=O)(=O)n2cc(-c3nc(C)c(F)c(C[C@H]4CCC[C@@H](N)C4)n3)c3cc(F)cc(F)c32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3nc(C)c(F)c(N[C@H]4CCC[C@@H](NC(=O)c5cn(C)cn5)C4)n3)c3cc(F)cc(F)c32)cc1.Cc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc(N[C@H]2CCC[C@@H](NC(=O)c3cn(C)cn3)C2)c1F.Cn1cnc(C(=O)O)c1.

What is the InChIKey of cis-(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]methyl]cyclohexan-1-amine;N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;1-methylimidazole-4-carboxylic acid?

The InChIKey is BQVFUSWPMYPGMG-ZAYXIUMTSA-N. The full InChI is InChI=1S/C31H30F3N7O3S.C27H27F3N4O2S.C24H24F3N7O.C5H6N2O2/c1-17-7-9-22(10-8-17)45(43,44)41-14-24(23-11-19(32)12-25(33)28(23)41)29-36-18(2)27(34)30(39-29)37-20-5-4-6-21(13-20)38-31(42)26-15-40(3)16-35-26;1-15-6-8-20(9-7-15)37(35,36)34-14-22(21-12-18(28)13-23(29)26(21)34)27-32-16(2)25(30)24(33-27)11-17-4-3-5-19(31)10-17;1-12-20(27)23(33-22(30-12)17-9-28-21-16(17)6-13(25)7-18(21)26)31-14-4-3-5-15(8-14)32-24(35)19-10-34(2)11-29-19;1-7-2-4(5(8)9)6-3-7/h7-12,14-16,20-21H,4-6,13H2,1-3H3,(H,38,42)(H,36,37,39);6-9,12-14,17,19H,3-5,10-11,31H2,1-2H3;6-7,9-11,14-15,28H,3-5,8H2,1-2H3,(H,32,35)(H,30,31,33);2-3H,1H3,(H,8,9)/t20-,21+;17-,19+;14-,15+;/m000./s1.

What are the key properties of cis-(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]methyl]cyclohexan-1-amine;N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;1-methylimidazole-4-carboxylic acid?

cis-(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]methyl]cyclohexan-1-amine;N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;1-methylimidazole-4-carboxylic acid has a molecular weight of 1775.90 g/mol, XLogP of 15.04, 18 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]methyl]cyclohexan-1-amine;N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;1-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 157433553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).