3-[[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxo-1H-pyridin-3-yl]-methylamino]benzonitrile

C29H27FN4O4S — CID 139576902

About 3-[[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxo-1H-pyridin-3-yl]-methylamino]benzonitrile

3-[[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxo-1H-pyridin-3-yl]-methylamino]benzonitrile (PubChem CID 139576902) has the molecular formula C29H27FN4O4S and a molecular weight of 546.62 g/mol. Its IUPAC name is 3-[[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxo-1H-pyridin-3-yl]-methylamino]benzonitrile.

Molecular Properties

• Compound Name: 3-[[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxo-1H-pyridin-3-yl]-methylamino]benzonitrile
• PubChem CID: 139576902
• Molecular Formula: C29H27FN4O4S
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.17
• IUPAC Name: 3-[[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxo-1H-pyridin-3-yl]-methylamino]benzonitrile
• SMILES: CCCCc1[nH]c(=O)c(S(=O)(=O)c2ccc(-c3ccnc(F)c3C)cc2)c(O)c1N(C)c1cccc(C#N)c1
• InChI: InChI=1S/C29H27FN4O4S/c1-4-5-9-24-25(34(3)21-8-6-7-19(16-21)17-31)26(35)27(29(36)33-24)39(37,38)22-12-10-20(11-13-22)23-14-15-32-28(30)18(23)2/h6-8,10-16H,4-5,9H2,1-3H3,(H2,33,35,36)
• InChIKey: FFZZOEONOLAQKE-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 127.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxo-1H-pyridin-3-yl]-methylamino]benzonitrile?

The IUPAC name of 3-[[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxo-1H-pyridin-3-yl]-methylamino]benzonitrile (CID 139576902) is 3-[[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxo-1H-pyridin-3-yl]-methylamino]benzonitrile.

What is the SMILES notation for 3-[[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxo-1H-pyridin-3-yl]-methylamino]benzonitrile?

The canonical SMILES for 3-[[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxo-1H-pyridin-3-yl]-methylamino]benzonitrile is CCCCc1[nH]c(=O)c(S(=O)(=O)c2ccc(-c3ccnc(F)c3C)cc2)c(O)c1N(C)c1cccc(C#N)c1.

What is the InChIKey of 3-[[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxo-1H-pyridin-3-yl]-methylamino]benzonitrile?

The InChIKey is FFZZOEONOLAQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O4S/c1-4-5-9-24-25(34(3)21-8-6-7-19(16-21)17-31)26(35)27(29(36)33-24)39(37,38)22-12-10-20(11-13-22)23-14-15-32-28(30)18(23)2/h6-8,10-16H,4-5,9H2,1-3H3,(H2,33,35,36).

What are the key properties of 3-[[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxo-1H-pyridin-3-yl]-methylamino]benzonitrile?

3-[[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxo-1H-pyridin-3-yl]-methylamino]benzonitrile has a molecular weight of 546.62 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxo-1H-pyridin-3-yl]-methylamino]benzonitrile is sourced from PubChem (CID 139576902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).