sodium;2-[5-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;2-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;methanolate

C62H65F6N10NaO5S — CID 160703222

About sodium;2-[5-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;2-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;methanolate

sodium;2-[5-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;2-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;methanolate (PubChem CID 160703222) has the molecular formula C62H65F6N10NaO5S and a molecular weight of 1199.31 g/mol. Its IUPAC name is sodium;2-[5-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;2-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;methanolate.

Molecular Properties

• Compound Name: sodium;2-[5-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;2-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;methanolate
• PubChem CID: 160703222
• Molecular Formula: C62H65F6N10NaO5S
• Molecular Weight: 1199.31 g/mol
• Exact Mass: 1198.47
• IUPAC Name: sodium;2-[5-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;2-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;methanolate
• SMILES: C[O-].Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(CC4CC(CC(=O)c5cn(C)cn5)CC(C)(C)C4)n3)c3cc(F)cc(F)c32)cc1.Cn1cnc(C(=O)CC2CC(Cc3nc(-c4c[nH]c5c(F)cc(F)cc45)ncc3F)CC(C)(C)C2)c1.[Na+]
• InChI: InChI=1S/C34H34F3N5O3S.C27H28F3N5O.CH3O.Na/c1-20-5-7-24(8-6-20)46(44,45)42-17-26(25-12-23(35)13-27(36)32(25)42)33-38-16-28(37)29(40-33)10-21-9-22(15-34(2,3)14-21)11-31(43)30-18-41(4)19-39-30;1-27(2)9-15(4-16(10-27)6-24(36)23-13-35(3)14-33-23)5-22-21(30)12-32-26(34-22)19-11-31-25-18(19)7-17(28)8-20(25)29;1-2;/h5-8,12-13,16-19,21-22H,9-11,14-15H2,1-4H3;7-8,11-16,31H,4-6,9-10H2,1-3H3;1H3;/q;;-1;+1
• InChIKey: RQWUAFUYMORGNS-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 199.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.31
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of sodium;2-[5-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;2-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;methanolate?

The IUPAC name of sodium;2-[5-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;2-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;methanolate (CID 160703222) is sodium;2-[5-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;2-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;methanolate.

What is the SMILES notation for sodium;2-[5-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;2-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;methanolate?

The canonical SMILES for sodium;2-[5-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;2-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;methanolate is C[O-].Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(CC4CC(CC(=O)c5cn(C)cn5)CC(C)(C)C4)n3)c3cc(F)cc(F)c32)cc1.Cn1cnc(C(=O)CC2CC(Cc3nc(-c4c[nH]c5c(F)cc(F)cc45)ncc3F)CC(C)(C)C2)c1.[Na+].

What is the InChIKey of sodium;2-[5-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;2-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;methanolate?

The InChIKey is RQWUAFUYMORGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N5O3S.C27H28F3N5O.CH3O.Na/c1-20-5-7-24(8-6-20)46(44,45)42-17-26(25-12-23(35)13-27(36)32(25)42)33-38-16-28(37)29(40-33)10-21-9-22(15-34(2,3)14-21)11-31(43)30-18-41(4)19-39-30;1-27(2)9-15(4-16(10-27)6-24(36)23-13-35(3)14-33-23)5-22-21(30)12-32-26(34-22)19-11-31-25-18(19)7-17(28)8-20(25)29;1-2;/h5-8,12-13,16-19,21-22H,9-11,14-15H2,1-4H3;7-8,11-16,31H,4-6,9-10H2,1-3H3;1H3;/q;;-1;+1.

What are the key properties of sodium;2-[5-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;2-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;methanolate?

sodium;2-[5-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;2-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;methanolate has a molecular weight of 1199.31 g/mol, XLogP of 9.07, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[5-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;2-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]methyl]-3,3-dimethylcyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;methanolate is sourced from PubChem (CID 160703222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).