1-cyano-N-[[(2S)-4-(5-methyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]methanesulfonamide

C25H24F6N4O4S — CID 139313427

About 1-cyano-N-[[(2S)-4-(5-methyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]methanesulfonamide

1-cyano-N-[[(2S)-4-(5-methyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]methanesulfonamide (PubChem CID 139313427) has the molecular formula C25H24F6N4O4S and a molecular weight of 590.55 g/mol. Its IUPAC name is 1-cyano-N-[[(2S)-4-(5-methyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: 1-cyano-N-[[(2S)-4-(5-methyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]methanesulfonamide
• PubChem CID: 139313427
• Molecular Formula: C25H24F6N4O4S
• Molecular Weight: 590.55 g/mol
• Exact Mass: 590.14
• IUPAC Name: 1-cyano-N-[[(2S)-4-(5-methyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]methanesulfonamide
• SMILES: Cc1ccc(C2=C(CNS(=O)(=O)CC#N)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)nc1
• InChI: InChI=1S/C25H24F6N4O4S/c1-16-3-8-21(33-14-16)19-13-23(25(29,30)31,35-22(36)20(19)15-34-40(37,38)12-10-32)17-4-6-18(7-5-17)39-11-2-9-24(26,27)28/h3-8,14,34H,2,9,11-13,15H2,1H3,(H,35,36)/t23-/m0/s1
• InChIKey: NHMLKGVVCXOOHK-QHCPKHFHSA-N
• XLogP: 4.29
• TPSA: 121.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.55
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[[(2S)-4-(5-methyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]methanesulfonamide?

The IUPAC name of 1-cyano-N-[[(2S)-4-(5-methyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]methanesulfonamide (CID 139313427) is 1-cyano-N-[[(2S)-4-(5-methyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]methanesulfonamide.

What is the SMILES notation for 1-cyano-N-[[(2S)-4-(5-methyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]methanesulfonamide?

The canonical SMILES for 1-cyano-N-[[(2S)-4-(5-methyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]methanesulfonamide is Cc1ccc(C2=C(CNS(=O)(=O)CC#N)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)nc1.

What is the InChIKey of 1-cyano-N-[[(2S)-4-(5-methyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]methanesulfonamide?

The InChIKey is NHMLKGVVCXOOHK-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H24F6N4O4S/c1-16-3-8-21(33-14-16)19-13-23(25(29,30)31,35-22(36)20(19)15-34-40(37,38)12-10-32)17-4-6-18(7-5-17)39-11-2-9-24(26,27)28/h3-8,14,34H,2,9,11-13,15H2,1H3,(H,35,36)/t23-/m0/s1.

What are the key properties of 1-cyano-N-[[(2S)-4-(5-methyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]methanesulfonamide?

1-cyano-N-[[(2S)-4-(5-methyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]methanesulfonamide has a molecular weight of 590.55 g/mol, XLogP of 4.29, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyano-N-[[(2S)-4-(5-methyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]methanesulfonamide is sourced from PubChem (CID 139313427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).