4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-[[(1R)-1-(4-oxocyclohexyl)ethyl]amino]pyrimidine-5-carbonitrile

C28H25F3N6O3S — CID 59414497

About 4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-[[(1R)-1-(4-oxocyclohexyl)ethyl]amino]pyrimidine-5-carbonitrile

4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-[[(1R)-1-(4-oxocyclohexyl)ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 59414497) has the molecular formula C28H25F3N6O3S and a molecular weight of 582.61 g/mol. Its IUPAC name is 4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-[[(1R)-1-(4-oxocyclohexyl)ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-[[(1R)-1-(4-oxocyclohexyl)ethyl]amino]pyrimidine-5-carbonitrile
• PubChem CID: 59414497
• Molecular Formula: C28H25F3N6O3S
• Molecular Weight: 582.61 g/mol
• Exact Mass: 582.17
• IUPAC Name: 4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-[[(1R)-1-(4-oxocyclohexyl)ethyl]amino]pyrimidine-5-carbonitrile
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@H](C)C4CCC(=O)CC4)ncc3C#N)c3cc(C(F)(F)F)cnc32)cc1
• InChI: InChI=1S/C28H25F3N6O3S/c1-16-3-9-22(10-4-16)41(39,40)37-15-24(23-11-20(28(29,30)31)14-33-26(23)37)25-19(12-32)13-34-27(36-25)35-17(2)18-5-7-21(38)8-6-18/h3-4,9-11,13-15,17-18H,5-8H2,1-2H3,(H,34,35,36)/t17-/m1/s1
• InChIKey: WJDKFFBMLNBCJB-QGZVFWFLSA-N
• XLogP: 5.49
• TPSA: 130.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.61
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-[[(1R)-1-(4-oxocyclohexyl)ethyl]amino]pyrimidine-5-carbonitrile?

The IUPAC name of 4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-[[(1R)-1-(4-oxocyclohexyl)ethyl]amino]pyrimidine-5-carbonitrile (CID 59414497) is 4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-[[(1R)-1-(4-oxocyclohexyl)ethyl]amino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-[[(1R)-1-(4-oxocyclohexyl)ethyl]amino]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-[[(1R)-1-(4-oxocyclohexyl)ethyl]amino]pyrimidine-5-carbonitrile is Cc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@H](C)C4CCC(=O)CC4)ncc3C#N)c3cc(C(F)(F)F)cnc32)cc1.

What is the InChIKey of 4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-[[(1R)-1-(4-oxocyclohexyl)ethyl]amino]pyrimidine-5-carbonitrile?

The InChIKey is WJDKFFBMLNBCJB-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H25F3N6O3S/c1-16-3-9-22(10-4-16)41(39,40)37-15-24(23-11-20(28(29,30)31)14-33-26(23)37)25-19(12-32)13-34-27(36-25)35-17(2)18-5-7-21(38)8-6-18/h3-4,9-11,13-15,17-18H,5-8H2,1-2H3,(H,34,35,36)/t17-/m1/s1.

What are the key properties of 4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-[[(1R)-1-(4-oxocyclohexyl)ethyl]amino]pyrimidine-5-carbonitrile?

4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-[[(1R)-1-(4-oxocyclohexyl)ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 582.61 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-[[(1R)-1-(4-oxocyclohexyl)ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 59414497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).