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

C63H59F4N15O7S2 — CID 162025398

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

cis-(1S,3R)-1-N-[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;2-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;1-methylimidazole-4-carboxylic acid (PubChem CID 162025398) has the molecular formula C63H59F4N15O7S2 and a molecular weight of 1278.39 g/mol. Its IUPAC name is cis-(1S,3R)-1-N-[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;2-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;1-methylimidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,3R)-1-N-[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;2-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;1-methylimidazole-4-carboxylic acid
• PubChem CID: 162025398
• Molecular Formula: C63H59F4N15O7S2
• Molecular Weight: 1278.39 g/mol
• Exact Mass: 1277.41
• IUPAC Name: cis-(1S,3R)-1-N-[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;2-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;1-methylimidazole-4-carboxylic acid
• SMILES: Cn1cnc(C(=O)O)c1.[C-]#[N+]c1cc(F)c2c(c1)c(-c1ncc(F)c(N[C@H]3CCC[C@@H](CC(=O)c4cn(C)cn4)C3)n1)cn2S(=O)(=O)c1ccc(C)cc1.[C-]#[N+]c1cc(F)c2c(c1)c(-c1ncc(F)c(N[C@H]3CCC[C@@H](N)C3)n1)cn2S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C32H29F2N7O3S.C26H24F2N6O2S.C5H6N2O2/c1-19-7-9-23(10-8-19)45(43,44)41-16-25(24-13-22(35-2)14-26(33)30(24)41)31-36-15-27(34)32(39-31)38-21-6-4-5-20(11-21)12-29(42)28-17-40(3)18-37-28;1-15-6-8-19(9-7-15)37(35,36)34-14-21(20-11-18(30-2)12-22(27)24(20)34)25-31-13-23(28)26(33-25)32-17-5-3-4-16(29)10-17;1-7-2-4(5(8)9)6-3-7/h7-10,13-18,20-21H,4-6,11-12H2,1,3H3,(H,36,38,39);6-9,11-14,16-17H,3-5,10,29H2,1H3,(H,31,32,33);2-3H,1H3,(H,8,9)/t20-,21+;16-,17+;/m11./s1
• InChIKey: YVHOBOSQQCYMDC-RWBNGQKFSA-N
• XLogP: 11.72
• TPSA: 278.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1278.39
LogP ≤ 5	11.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of cis-(1S,3R)-1-N-[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;2-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;1-methylimidazole-4-carboxylic acid (CID 162025398) is cis-(1S,3R)-1-N-[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;2-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;1-methylimidazole-4-carboxylic acid.

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

The canonical SMILES for cis-(1S,3R)-1-N-[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;2-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;1-methylimidazole-4-carboxylic acid is Cn1cnc(C(=O)O)c1.[C-]#[N+]c1cc(F)c2c(c1)c(-c1ncc(F)c(N[C@H]3CCC[C@@H](CC(=O)c4cn(C)cn4)C3)n1)cn2S(=O)(=O)c1ccc(C)cc1.[C-]#[N+]c1cc(F)c2c(c1)c(-c1ncc(F)c(N[C@H]3CCC[C@@H](N)C3)n1)cn2S(=O)(=O)c1ccc(C)cc1.

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

The InChIKey is YVHOBOSQQCYMDC-RWBNGQKFSA-N. The full InChI is InChI=1S/C32H29F2N7O3S.C26H24F2N6O2S.C5H6N2O2/c1-19-7-9-23(10-8-19)45(43,44)41-16-25(24-13-22(35-2)14-26(33)30(24)41)31-36-15-27(34)32(39-31)38-21-6-4-5-20(11-21)12-29(42)28-17-40(3)18-37-28;1-15-6-8-19(9-7-15)37(35,36)34-14-21(20-11-18(30-2)12-22(27)24(20)34)25-31-13-23(28)26(33-25)32-17-5-3-4-16(29)10-17;1-7-2-4(5(8)9)6-3-7/h7-10,13-18,20-21H,4-6,11-12H2,1,3H3,(H,36,38,39);6-9,11-14,16-17H,3-5,10,29H2,1H3,(H,31,32,33);2-3H,1H3,(H,8,9)/t20-,21+;16-,17+;/m11./s1.

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

cis-(1S,3R)-1-N-[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;2-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;1-methylimidazole-4-carboxylic acid has a molecular weight of 1278.39 g/mol, XLogP of 11.72, 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-[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;2-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;1-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 162025398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).