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

C29H30FN3O5S — CID 139557817

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

6-butyl-3-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-5-(3-methoxy-N-methylanilino)-1H-pyridin-2-one (PubChem CID 139557817) has the molecular formula C29H30FN3O5S and a molecular weight of 551.64 g/mol. Its IUPAC name is 6-butyl-3-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-5-(3-methoxy-N-methylanilino)-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 6-butyl-3-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-5-(3-methoxy-N-methylanilino)-1H-pyridin-2-one
• PubChem CID: 139557817
• Molecular Formula: C29H30FN3O5S
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.19
• IUPAC Name: 6-butyl-3-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-5-(3-methoxy-N-methylanilino)-1H-pyridin-2-one
• SMILES: CCCCc1[nH]c(=O)c(S(=O)(=O)c2ccc(-c3ccc(F)nc3C)cc2)c(O)c1N(C)c1cccc(OC)c1
• InChI: InChI=1S/C29H30FN3O5S/c1-5-6-10-24-26(33(3)20-8-7-9-21(17-20)38-4)27(34)28(29(35)32-24)39(36,37)22-13-11-19(12-14-22)23-15-16-25(30)31-18(23)2/h7-9,11-17H,5-6,10H2,1-4H3,(H2,32,34,35)
• InChIKey: LMKWQOALCJZXBN-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 112.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	5.54
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 6-butyl-3-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-5-(3-methoxy-N-methylanilino)-1H-pyridin-2-one?

The IUPAC name of 6-butyl-3-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-5-(3-methoxy-N-methylanilino)-1H-pyridin-2-one (CID 139557817) is 6-butyl-3-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-5-(3-methoxy-N-methylanilino)-1H-pyridin-2-one.

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

The canonical SMILES for 6-butyl-3-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-5-(3-methoxy-N-methylanilino)-1H-pyridin-2-one is CCCCc1[nH]c(=O)c(S(=O)(=O)c2ccc(-c3ccc(F)nc3C)cc2)c(O)c1N(C)c1cccc(OC)c1.

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

The InChIKey is LMKWQOALCJZXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O5S/c1-5-6-10-24-26(33(3)20-8-7-9-21(17-20)38-4)27(34)28(29(35)32-24)39(36,37)22-13-11-19(12-14-22)23-15-16-25(30)31-18(23)2/h7-9,11-17H,5-6,10H2,1-4H3,(H2,32,34,35).

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

6-butyl-3-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-5-(3-methoxy-N-methylanilino)-1H-pyridin-2-one has a molecular weight of 551.64 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butyl-3-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-5-(3-methoxy-N-methylanilino)-1H-pyridin-2-one is sourced from PubChem (CID 139557817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).