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

C32H29F2N7O3S — CID 157140843

About 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

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 (PubChem CID 157140843) has the molecular formula C32H29F2N7O3S and a molecular weight of 629.69 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157140843
• Molecular Formula: C32H29F2N7O3S
• Molecular Weight: 629.69 g/mol
• Exact Mass: 629.20
• IUPAC Name: 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
• SMILES: [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
• InChI: InChI=1S/C32H29F2N7O3S/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/h7-10,13-18,20-21H,4-6,11-12H2,1,3H3,(H,36,38,39)/t20-,21+/m1/s1
• InChIKey: CGLFYMKPXXZBEV-RTWAWAEBSA-N
• XLogP: 6.45
• TPSA: 116.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.69
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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 (CID 157140843) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [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.

What is the InChIKey of 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?

The InChIKey is CGLFYMKPXXZBEV-RTWAWAEBSA-N. The full InChI is InChI=1S/C32H29F2N7O3S/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/h7-10,13-18,20-21H,4-6,11-12H2,1,3H3,(H,36,38,39)/t20-,21+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 629.69 g/mol, XLogP of 6.45, 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-[[5-fluoro-2-[7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]-1-(1-methylimidazol-4-yl)ethanone is sourced from PubChem (CID 157140843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).