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

C34H34F3N5O3S — CID 158556902

About 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

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 (PubChem CID 158556902) has the molecular formula C34H34F3N5O3S and a molecular weight of 649.74 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158556902
• Molecular Formula: C34H34F3N5O3S
• Molecular Weight: 649.74 g/mol
• Exact Mass: 649.23
• IUPAC Name: 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
• SMILES: 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
• InChI: InChI=1S/C34H34F3N5O3S/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/h5-8,12-13,16-19,21-22H,9-11,14-15H2,1-4H3
• InChIKey: CJDGKSWJMGXNQF-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 99.74 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.74
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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 (CID 158556902) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is 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.

What is the InChIKey of 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?

The InChIKey is CJDGKSWJMGXNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N5O3S/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/h5-8,12-13,16-19,21-22H,9-11,14-15H2,1-4H3.

What are the key properties of 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?

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 has a molecular weight of 649.74 g/mol, XLogP of 7.05, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158556902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).