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

C31H29F3N6O3S — CID 158059256

About 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

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 (PubChem CID 158059256) has the molecular formula C31H29F3N6O3S and a molecular weight of 622.67 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158059256
• Molecular Formula: C31H29F3N6O3S
• Molecular Weight: 622.67 g/mol
• Exact Mass: 622.20
• IUPAC Name: 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
• 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
• InChI: InChI=1S/C31H29F3N6O3S/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/h6-9,12-17,19,21H,3-5,10-11H2,1-2H3,(H,36,37,38)/t19-,21+/m1/s1
• InChIKey: KOOKLGOOFLANKF-CTNGQTDRSA-N
• XLogP: 6.04
• TPSA: 111.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.67
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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 (CID 158059256) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 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.

What is the InChIKey of 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?

The InChIKey is KOOKLGOOFLANKF-CTNGQTDRSA-N. The full InChI is InChI=1S/C31H29F3N6O3S/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/h6-9,12-17,19,21H,3-5,10-11H2,1-2H3,(H,36,37,38)/t19-,21+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 622.67 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158059256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).