cis-(1S,3R)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine;2-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(3-methylimidazol-4-yl)ethanone;3-methylimidazole-4-carboxylic acid

C61H59F6N13O7S2 — CID 160648927

About cis-(1S,3R)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine;2-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(3-methylimidazol-4-yl)ethanone;3-methylimidazole-4-carboxylic acid

cis-(1S,3R)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine;2-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(3-methylimidazol-4-yl)ethanone;3-methylimidazole-4-carboxylic acid (PubChem CID 160648927) has the molecular formula C61H59F6N13O7S2 and a molecular weight of 1264.35 g/mol. Its IUPAC name is cis-(1S,3R)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine;2-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(3-methylimidazol-4-yl)ethanone;3-methylimidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,3R)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine;2-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(3-methylimidazol-4-yl)ethanone;3-methylimidazole-4-carboxylic acid
• PubChem CID: 160648927
• Molecular Formula: C61H59F6N13O7S2
• Molecular Weight: 1264.35 g/mol
• Exact Mass: 1263.40
• IUPAC Name: cis-(1S,3R)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine;2-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(3-methylimidazol-4-yl)ethanone;3-methylimidazole-4-carboxylic acid
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](CC(=O)c5cncn5C)C4)n3)c3cc(F)cc(F)c32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](N)C4)n3)c3cc(F)cc(F)c32)cc1.Cn1cncc1C(=O)O
• InChI: InChI=1S/C31H29F3N6O3S.C25H24F3N5O2S.C5H6N2O2/c1-18-6-8-22(9-7-18)44(42,43)40-16-24(23-12-20(32)13-25(33)29(23)40)30-36-14-26(34)31(38-30)37-21-5-3-4-19(10-21)11-28(41)27-15-35-17-39(27)2;1-14-5-7-18(8-6-14)36(34,35)33-13-20(19-9-15(26)10-21(27)23(19)33)24-30-12-22(28)25(32-24)31-17-4-2-3-16(29)11-17;1-7-3-6-2-4(7)5(8)9/h6-9,12-17,19,21H,3-5,10-11H2,1-2H3,(H,36,37,38);5-10,12-13,16-17H,2-4,11,29H2,1H3,(H,30,31,32);2-3H,1H3,(H,8,9)/t19-,21+;16-,17+;/m11./s1
• InChIKey: RKDUVNJPPRUVHA-SJFVBQKTSA-N
• XLogP: 10.90
• TPSA: 269.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1264.35
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine;2-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(3-methylimidazol-4-yl)ethanone;3-methylimidazole-4-carboxylic acid?

The IUPAC name of cis-(1S,3R)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine;2-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(3-methylimidazol-4-yl)ethanone;3-methylimidazole-4-carboxylic acid (CID 160648927) is cis-(1S,3R)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine;2-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(3-methylimidazol-4-yl)ethanone;3-methylimidazole-4-carboxylic acid.

What is the SMILES notation for cis-(1S,3R)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine;2-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(3-methylimidazol-4-yl)ethanone;3-methylimidazole-4-carboxylic acid?

The canonical SMILES for cis-(1S,3R)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine;2-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(3-methylimidazol-4-yl)ethanone;3-methylimidazole-4-carboxylic acid is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](CC(=O)c5cncn5C)C4)n3)c3cc(F)cc(F)c32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](N)C4)n3)c3cc(F)cc(F)c32)cc1.Cn1cncc1C(=O)O.

What is the InChIKey of cis-(1S,3R)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine;2-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(3-methylimidazol-4-yl)ethanone;3-methylimidazole-4-carboxylic acid?

The InChIKey is RKDUVNJPPRUVHA-SJFVBQKTSA-N. The full InChI is InChI=1S/C31H29F3N6O3S.C25H24F3N5O2S.C5H6N2O2/c1-18-6-8-22(9-7-18)44(42,43)40-16-24(23-12-20(32)13-25(33)29(23)40)30-36-14-26(34)31(38-30)37-21-5-3-4-19(10-21)11-28(41)27-15-35-17-39(27)2;1-14-5-7-18(8-6-14)36(34,35)33-13-20(19-9-15(26)10-21(27)23(19)33)24-30-12-22(28)25(32-24)31-17-4-2-3-16(29)11-17;1-7-3-6-2-4(7)5(8)9/h6-9,12-17,19,21H,3-5,10-11H2,1-2H3,(H,36,37,38);5-10,12-13,16-17H,2-4,11,29H2,1H3,(H,30,31,32);2-3H,1H3,(H,8,9)/t19-,21+;16-,17+;/m11./s1.

What are the key properties of cis-(1S,3R)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine;2-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(3-methylimidazol-4-yl)ethanone;3-methylimidazole-4-carboxylic acid?

cis-(1S,3R)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine;2-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(3-methylimidazol-4-yl)ethanone;3-methylimidazole-4-carboxylic acid has a molecular weight of 1264.35 g/mol, XLogP of 10.90, 14 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3R)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine;2-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(3-methylimidazol-4-yl)ethanone;3-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 160648927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).