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

C29H30FN3O2S — CID 155052465

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

6-butyl-5-(N,3-dimethylanilino)-3-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfanyl-4-hydroxy-1H-pyridin-2-one (PubChem CID 155052465) has the molecular formula C29H30FN3O2S and a molecular weight of 503.64 g/mol. Its IUPAC name is 6-butyl-5-(N,3-dimethylanilino)-3-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfanyl-4-hydroxy-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 6-butyl-5-(N,3-dimethylanilino)-3-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfanyl-4-hydroxy-1H-pyridin-2-one
• PubChem CID: 155052465
• Molecular Formula: C29H30FN3O2S
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.20
• IUPAC Name: 6-butyl-5-(N,3-dimethylanilino)-3-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfanyl-4-hydroxy-1H-pyridin-2-one
• SMILES: CCCCc1[nH]c(=O)c(Sc2ccc(-c3ccc(F)nc3C)cc2)c(O)c1N(C)c1cccc(C)c1
• InChI: InChI=1S/C29H30FN3O2S/c1-5-6-10-24-26(33(4)21-9-7-8-18(2)17-21)27(34)28(29(35)32-24)36-22-13-11-20(12-14-22)23-15-16-25(30)31-19(23)3/h7-9,11-17H,5-6,10H2,1-4H3,(H2,32,34,35)
• InChIKey: UCWCKALUDGCSSG-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 69.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-butyl-5-(N,3-dimethylanilino)-3-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfanyl-4-hydroxy-1H-pyridin-2-one (CID 155052465) is 6-butyl-5-(N,3-dimethylanilino)-3-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfanyl-4-hydroxy-1H-pyridin-2-one.

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

The canonical SMILES for 6-butyl-5-(N,3-dimethylanilino)-3-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfanyl-4-hydroxy-1H-pyridin-2-one is CCCCc1[nH]c(=O)c(Sc2ccc(-c3ccc(F)nc3C)cc2)c(O)c1N(C)c1cccc(C)c1.

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

The InChIKey is UCWCKALUDGCSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O2S/c1-5-6-10-24-26(33(4)21-9-7-8-18(2)17-21)27(34)28(29(35)32-24)36-22-13-11-20(12-14-22)23-15-16-25(30)31-19(23)3/h7-9,11-17H,5-6,10H2,1-4H3,(H2,32,34,35).

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

6-butyl-5-(N,3-dimethylanilino)-3-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfanyl-4-hydroxy-1H-pyridin-2-one has a molecular weight of 503.64 g/mol, XLogP of 7.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butyl-5-(N,3-dimethylanilino)-3-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfanyl-4-hydroxy-1H-pyridin-2-one is sourced from PubChem (CID 155052465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).