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

C27H22FN7O3S — CID 146282407

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

N-[3-[4-(2-fluorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide (PubChem CID 146282407) has the molecular formula C27H22FN7O3S and a molecular weight of 543.58 g/mol. Its IUPAC name is N-[3-[4-(2-fluorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-(2-fluorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide
• PubChem CID: 146282407
• Molecular Formula: C27H22FN7O3S
• Molecular Weight: 543.58 g/mol
• Exact Mass: 543.15
• IUPAC Name: N-[3-[4-(2-fluorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide
• SMILES: CS(=O)(=O)c1ccc(-c2nnc(C3CC(NC(=O)c4ccnc5cccnc45)C3)n2-c2ccccc2F)nc1
• InChI: InChI=1S/C27H22FN7O3S/c1-39(37,38)18-8-9-22(31-15-18)26-34-33-25(35(26)23-7-3-2-5-20(23)28)16-13-17(14-16)32-27(36)19-10-12-29-21-6-4-11-30-24(19)21/h2-12,15-17H,13-14H2,1H3,(H,32,36)
• InChIKey: LBUVXBLWWXNUHN-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 132.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.58
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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]-1,5-naphthyridine-4-carboxamide?

The IUPAC name of N-[3-[4-(2-fluorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide (CID 146282407) is N-[3-[4-(2-fluorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide.

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

The canonical SMILES for N-[3-[4-(2-fluorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide is CS(=O)(=O)c1ccc(-c2nnc(C3CC(NC(=O)c4ccnc5cccnc45)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]-1,5-naphthyridine-4-carboxamide?

The InChIKey is LBUVXBLWWXNUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN7O3S/c1-39(37,38)18-8-9-22(31-15-18)26-34-33-25(35(26)23-7-3-2-5-20(23)28)16-13-17(14-16)32-27(36)19-10-12-29-21-6-4-11-30-24(19)21/h2-12,15-17H,13-14H2,1H3,(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]-1,5-naphthyridine-4-carboxamide?

N-[3-[4-(2-fluorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide has a molecular weight of 543.58 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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]-1,5-naphthyridine-4-carboxamide is sourced from PubChem (CID 146282407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).