2-[[(1R)-1-(6-chloro-3-pyridinyl)ethyl]amino]-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C27H19ClF3N7O2S — CID 86643592

About 2-[[(1R)-1-(6-chloro-3-pyridinyl)ethyl]amino]-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[[(1R)-1-(6-chloro-3-pyridinyl)ethyl]amino]-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 86643592) has the molecular formula C27H19ClF3N7O2S and a molecular weight of 598.01 g/mol. Its IUPAC name is 2-[[(1R)-1-(6-chloro-3-pyridinyl)ethyl]amino]-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[(1R)-1-(6-chloro-3-pyridinyl)ethyl]amino]-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• PubChem CID: 86643592
• Molecular Formula: C27H19ClF3N7O2S
• Molecular Weight: 598.01 g/mol
• Exact Mass: 597.10
• IUPAC Name: 2-[[(1R)-1-(6-chloro-3-pyridinyl)ethyl]amino]-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@H](C)c4ccc(Cl)nc4)ncc3C#N)c3cc(C(F)(F)F)cnc32)cc1
• InChI: InChI=1S/C27H19ClF3N7O2S/c1-15-3-6-20(7-4-15)41(39,40)38-14-22(21-9-19(27(29,30)31)13-34-25(21)38)24-18(10-32)12-35-26(37-24)36-16(2)17-5-8-23(28)33-11-17/h3-9,11-14,16H,1-2H3,(H,35,36,37)/t16-/m1/s1
• InChIKey: NWAFGLHMAWMJFI-MRXNPFEDSA-N
• XLogP: 6.15
• TPSA: 126.45 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	598.01
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(6-chloro-3-pyridinyl)ethyl]amino]-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[[(1R)-1-(6-chloro-3-pyridinyl)ethyl]amino]-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 86643592) is 2-[[(1R)-1-(6-chloro-3-pyridinyl)ethyl]amino]-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[[(1R)-1-(6-chloro-3-pyridinyl)ethyl]amino]-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[[(1R)-1-(6-chloro-3-pyridinyl)ethyl]amino]-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is Cc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@H](C)c4ccc(Cl)nc4)ncc3C#N)c3cc(C(F)(F)F)cnc32)cc1.

What is the InChIKey of 2-[[(1R)-1-(6-chloro-3-pyridinyl)ethyl]amino]-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The InChIKey is NWAFGLHMAWMJFI-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H19ClF3N7O2S/c1-15-3-6-20(7-4-15)41(39,40)38-14-22(21-9-19(27(29,30)31)13-34-25(21)38)24-18(10-32)12-35-26(37-24)36-16(2)17-5-8-23(28)33-11-17/h3-9,11-14,16H,1-2H3,(H,35,36,37)/t16-/m1/s1.

What are the key properties of 2-[[(1R)-1-(6-chloro-3-pyridinyl)ethyl]amino]-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

2-[[(1R)-1-(6-chloro-3-pyridinyl)ethyl]amino]-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 598.01 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R)-1-(6-chloro-3-pyridinyl)ethyl]amino]-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 86643592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).