2-(4-butoxy-2-fluorophenyl)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-N-cyclopropylsulfonyl-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide

C27H33FN4O5S — CID 131971644

About 2-(4-butoxy-2-fluorophenyl)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-N-cyclopropylsulfonyl-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide

2-(4-butoxy-2-fluorophenyl)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-N-cyclopropylsulfonyl-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide (PubChem CID 131971644) has the molecular formula C27H33FN4O5S and a molecular weight of 544.65 g/mol. Its IUPAC name is 2-(4-butoxy-2-fluorophenyl)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-N-cyclopropylsulfonyl-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide.

Molecular Properties

• Compound Name: 2-(4-butoxy-2-fluorophenyl)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-N-cyclopropylsulfonyl-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide
• PubChem CID: 131971644
• Molecular Formula: C27H33FN4O5S
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.22
• IUPAC Name: 2-(4-butoxy-2-fluorophenyl)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-N-cyclopropylsulfonyl-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide
• SMILES: CCCCOc1ccc(C2(C)CC(c3ccn(CC4CC4)n3)=C(C(=O)NS(=O)(=O)C3CC3)C(=O)N2)c(F)c1
• InChI: InChI=1S/C27H33FN4O5S/c1-3-4-13-37-18-7-10-21(22(28)14-18)27(2)15-20(23-11-12-32(30-23)16-17-5-6-17)24(25(33)29-27)26(34)31-38(35,36)19-8-9-19/h7,10-12,14,17,19H,3-6,8-9,13,15-16H2,1-2H3,(H,29,33)(H,31,34)
• InChIKey: RNNIYWIREZFQSU-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 119.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxy-2-fluorophenyl)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-N-cyclopropylsulfonyl-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide?

The IUPAC name of 2-(4-butoxy-2-fluorophenyl)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-N-cyclopropylsulfonyl-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide (CID 131971644) is 2-(4-butoxy-2-fluorophenyl)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-N-cyclopropylsulfonyl-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide.

What is the SMILES notation for 2-(4-butoxy-2-fluorophenyl)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-N-cyclopropylsulfonyl-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide?

The canonical SMILES for 2-(4-butoxy-2-fluorophenyl)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-N-cyclopropylsulfonyl-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide is CCCCOc1ccc(C2(C)CC(c3ccn(CC4CC4)n3)=C(C(=O)NS(=O)(=O)C3CC3)C(=O)N2)c(F)c1.

What is the InChIKey of 2-(4-butoxy-2-fluorophenyl)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-N-cyclopropylsulfonyl-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide?

The InChIKey is RNNIYWIREZFQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O5S/c1-3-4-13-37-18-7-10-21(22(28)14-18)27(2)15-20(23-11-12-32(30-23)16-17-5-6-17)24(25(33)29-27)26(34)31-38(35,36)19-8-9-19/h7,10-12,14,17,19H,3-6,8-9,13,15-16H2,1-2H3,(H,29,33)(H,31,34).

What are the key properties of 2-(4-butoxy-2-fluorophenyl)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-N-cyclopropylsulfonyl-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide?

2-(4-butoxy-2-fluorophenyl)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-N-cyclopropylsulfonyl-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide has a molecular weight of 544.65 g/mol, XLogP of 3.41, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-butoxy-2-fluorophenyl)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-N-cyclopropylsulfonyl-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 131971644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).