N-[3-[4-(2-fluorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoline-8-carboxamide

C28H23FN6O3S — CID 146282410

About N-[3-[4-(2-fluorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoline-8-carboxamide

N-[3-[4-(2-fluorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoline-8-carboxamide (PubChem CID 146282410) has the molecular formula C28H23FN6O3S and a molecular weight of 542.60 g/mol. Its IUPAC name is N-[3-[4-(2-fluorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-(2-fluorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoline-8-carboxamide
• PubChem CID: 146282410
• Molecular Formula: C28H23FN6O3S
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.15
• IUPAC Name: N-[3-[4-(2-fluorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoline-8-carboxamide
• SMILES: CS(=O)(=O)c1ccc(-c2nnc(C3CC(NC(=O)c4cccc5cccnc45)C3)n2-c2ccccc2F)nc1
• InChI: InChI=1S/C28H23FN6O3S/c1-39(37,38)20-11-12-23(31-16-20)27-34-33-26(35(27)24-10-3-2-9-22(24)29)18-14-19(15-18)32-28(36)21-8-4-6-17-7-5-13-30-25(17)21/h2-13,16,18-19H,14-15H2,1H3,(H,32,36)
• InChIKey: RKTAKASHRFDDHH-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 119.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-fluorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoline-8-carboxamide?

The IUPAC name of N-[3-[4-(2-fluorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoline-8-carboxamide (CID 146282410) is N-[3-[4-(2-fluorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoline-8-carboxamide.

What is the SMILES notation for N-[3-[4-(2-fluorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoline-8-carboxamide?

The canonical SMILES for N-[3-[4-(2-fluorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoline-8-carboxamide is CS(=O)(=O)c1ccc(-c2nnc(C3CC(NC(=O)c4cccc5cccnc45)C3)n2-c2ccccc2F)nc1.

What is the InChIKey of N-[3-[4-(2-fluorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoline-8-carboxamide?

The InChIKey is RKTAKASHRFDDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN6O3S/c1-39(37,38)20-11-12-23(31-16-20)27-34-33-26(35(27)24-10-3-2-9-22(24)29)18-14-19(15-18)32-28(36)21-8-4-6-17-7-5-13-30-25(17)21/h2-13,16,18-19H,14-15H2,1H3,(H,32,36).

What are the key properties of N-[3-[4-(2-fluorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoline-8-carboxamide?

N-[3-[4-(2-fluorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoline-8-carboxamide has a molecular weight of 542.60 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(2-fluorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoline-8-carboxamide is sourced from PubChem (CID 146282410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).