sodium;2-[(1R,3S)-3-[[5-fluoro-2-(7-fluoro-5-isocyano-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;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;methanolate

C58H55F4N14NaO5S — CID 157140841

About sodium;2-[(1R,3S)-3-[[5-fluoro-2-(7-fluoro-5-isocyano-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;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;methanolate

sodium;2-[(1R,3S)-3-[[5-fluoro-2-(7-fluoro-5-isocyano-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;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;methanolate (PubChem CID 157140841) has the molecular formula C58H55F4N14NaO5S and a molecular weight of 1159.22 g/mol. Its IUPAC name is sodium;2-[(1R,3S)-3-[[5-fluoro-2-(7-fluoro-5-isocyano-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;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;methanolate.

Molecular Properties

• Compound Name: sodium;2-[(1R,3S)-3-[[5-fluoro-2-(7-fluoro-5-isocyano-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;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;methanolate
• PubChem CID: 157140841
• Molecular Formula: C58H55F4N14NaO5S
• Molecular Weight: 1159.22 g/mol
• Exact Mass: 1158.40
• IUPAC Name: sodium;2-[(1R,3S)-3-[[5-fluoro-2-(7-fluoro-5-isocyano-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;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;methanolate
• SMILES: C[O-].[C-]#[N+]c1cc(F)c2[nH]cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](CC(=O)c5cn(C)cn5)C4)n3)c2c1.[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.[Na+]
• InChI: InChI=1S/C32H29F2N7O3S.C25H23F2N7O.CH3O.Na/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;1-28-16-8-17-18(10-29-23(17)19(26)9-16)24-30-11-20(27)25(33-24)32-15-5-3-4-14(6-15)7-22(35)21-12-34(2)13-31-21;1-2;/h7-10,13-18,20-21H,4-6,11-12H2,1,3H3,(H,36,38,39);8-15,29H,3-7H2,2H3,(H,30,32,33);1H3;/q;;-1;+1/t20-,21+;14-,15+;;/m11../s1
• InChIKey: AKDYKGRRKUVBRI-MNIKFCRZSA-N
• XLogP: 7.86
• TPSA: 232.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1159.22
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;2-[(1R,3S)-3-[[5-fluoro-2-(7-fluoro-5-isocyano-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;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;methanolate?

The IUPAC name of sodium;2-[(1R,3S)-3-[[5-fluoro-2-(7-fluoro-5-isocyano-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;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;methanolate (CID 157140841) is sodium;2-[(1R,3S)-3-[[5-fluoro-2-(7-fluoro-5-isocyano-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;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;methanolate.

What is the SMILES notation for sodium;2-[(1R,3S)-3-[[5-fluoro-2-(7-fluoro-5-isocyano-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;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;methanolate?

The canonical SMILES for sodium;2-[(1R,3S)-3-[[5-fluoro-2-(7-fluoro-5-isocyano-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;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;methanolate is C[O-].[C-]#[N+]c1cc(F)c2[nH]cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](CC(=O)c5cn(C)cn5)C4)n3)c2c1.[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.[Na+].

What is the InChIKey of sodium;2-[(1R,3S)-3-[[5-fluoro-2-(7-fluoro-5-isocyano-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;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;methanolate?

The InChIKey is AKDYKGRRKUVBRI-MNIKFCRZSA-N. The full InChI is InChI=1S/C32H29F2N7O3S.C25H23F2N7O.CH3O.Na/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;1-28-16-8-17-18(10-29-23(17)19(26)9-16)24-30-11-20(27)25(33-24)32-15-5-3-4-14(6-15)7-22(35)21-12-34(2)13-31-21;1-2;/h7-10,13-18,20-21H,4-6,11-12H2,1,3H3,(H,36,38,39);8-15,29H,3-7H2,2H3,(H,30,32,33);1H3;/q;;-1;+1/t20-,21+;14-,15+;;/m11../s1.

What are the key properties of sodium;2-[(1R,3S)-3-[[5-fluoro-2-(7-fluoro-5-isocyano-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;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;methanolate?

sodium;2-[(1R,3S)-3-[[5-fluoro-2-(7-fluoro-5-isocyano-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;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;methanolate has a molecular weight of 1159.22 g/mol, XLogP of 7.86, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[(1R,3S)-3-[[5-fluoro-2-(7-fluoro-5-isocyano-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;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;methanolate is sourced from PubChem (CID 157140841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).