6-butyl-3-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfanyl-4-hydroxy-5-(4-methoxy-N-methylanilino)-1H-pyridin-2-one

C29H30FN3O3S — CID 155052542

About 6-butyl-3-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfanyl-4-hydroxy-5-(4-methoxy-N-methylanilino)-1H-pyridin-2-one

6-butyl-3-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfanyl-4-hydroxy-5-(4-methoxy-N-methylanilino)-1H-pyridin-2-one (PubChem CID 155052542) has the molecular formula C29H30FN3O3S and a molecular weight of 519.64 g/mol. Its IUPAC name is 6-butyl-3-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfanyl-4-hydroxy-5-(4-methoxy-N-methylanilino)-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 6-butyl-3-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfanyl-4-hydroxy-5-(4-methoxy-N-methylanilino)-1H-pyridin-2-one
• PubChem CID: 155052542
• Molecular Formula: C29H30FN3O3S
• Molecular Weight: 519.64 g/mol
• Exact Mass: 519.20
• IUPAC Name: 6-butyl-3-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfanyl-4-hydroxy-5-(4-methoxy-N-methylanilino)-1H-pyridin-2-one
• SMILES: CCCCc1[nH]c(=O)c(Sc2ccc(-c3ccc(F)nc3C)cc2)c(O)c1N(C)c1ccc(OC)cc1
• InChI: InChI=1S/C29H30FN3O3S/c1-5-6-7-24-26(33(3)20-10-12-21(36-4)13-11-20)27(34)28(29(35)32-24)37-22-14-8-19(9-15-22)23-16-17-25(30)31-18(23)2/h8-17H,5-7H2,1-4H3,(H2,32,34,35)
• InChIKey: WVKUUXAWVMTNGP-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.64
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-butyl-3-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfanyl-4-hydroxy-5-(4-methoxy-N-methylanilino)-1H-pyridin-2-one?

The IUPAC name of 6-butyl-3-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfanyl-4-hydroxy-5-(4-methoxy-N-methylanilino)-1H-pyridin-2-one (CID 155052542) is 6-butyl-3-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfanyl-4-hydroxy-5-(4-methoxy-N-methylanilino)-1H-pyridin-2-one.

What is the SMILES notation for 6-butyl-3-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfanyl-4-hydroxy-5-(4-methoxy-N-methylanilino)-1H-pyridin-2-one?

The canonical SMILES for 6-butyl-3-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfanyl-4-hydroxy-5-(4-methoxy-N-methylanilino)-1H-pyridin-2-one is CCCCc1[nH]c(=O)c(Sc2ccc(-c3ccc(F)nc3C)cc2)c(O)c1N(C)c1ccc(OC)cc1.

What is the InChIKey of 6-butyl-3-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfanyl-4-hydroxy-5-(4-methoxy-N-methylanilino)-1H-pyridin-2-one?

The InChIKey is WVKUUXAWVMTNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O3S/c1-5-6-7-24-26(33(3)20-10-12-21(36-4)13-11-20)27(34)28(29(35)32-24)37-22-14-8-19(9-15-22)23-16-17-25(30)31-18(23)2/h8-17H,5-7H2,1-4H3,(H2,32,34,35).

What are the key properties of 6-butyl-3-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfanyl-4-hydroxy-5-(4-methoxy-N-methylanilino)-1H-pyridin-2-one?

6-butyl-3-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfanyl-4-hydroxy-5-(4-methoxy-N-methylanilino)-1H-pyridin-2-one has a molecular weight of 519.64 g/mol, XLogP of 6.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butyl-3-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfanyl-4-hydroxy-5-(4-methoxy-N-methylanilino)-1H-pyridin-2-one is sourced from PubChem (CID 155052542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).