N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-6-(1-hydroxyethyl)pyridine-2-carboxamide

C27H27FN6O3 — CID 146282440

About N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-6-(1-hydroxyethyl)pyridine-2-carboxamide

N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-6-(1-hydroxyethyl)pyridine-2-carboxamide (PubChem CID 146282440) has the molecular formula C27H27FN6O3 and a molecular weight of 502.55 g/mol. Its IUPAC name is N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-6-(1-hydroxyethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-6-(1-hydroxyethyl)pyridine-2-carboxamide
• PubChem CID: 146282440
• Molecular Formula: C27H27FN6O3
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.21
• IUPAC Name: N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-6-(1-hydroxyethyl)pyridine-2-carboxamide
• SMILES: CCOc1ccc(-c2nnc(C3CC(NC(=O)c4cccc(C(C)O)n4)C3)n2-c2ccccc2F)nc1
• InChI: InChI=1S/C27H27FN6O3/c1-3-37-19-11-12-22(29-15-19)26-33-32-25(34(26)24-10-5-4-7-20(24)28)17-13-18(14-17)30-27(36)23-9-6-8-21(31-23)16(2)35/h4-12,15-18,35H,3,13-14H2,1-2H3,(H,30,36)
• InChIKey: BMFPQHWRBJFKTQ-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 115.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-6-(1-hydroxyethyl)pyridine-2-carboxamide?

The IUPAC name of N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-6-(1-hydroxyethyl)pyridine-2-carboxamide (CID 146282440) is N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-6-(1-hydroxyethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-6-(1-hydroxyethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-6-(1-hydroxyethyl)pyridine-2-carboxamide is CCOc1ccc(-c2nnc(C3CC(NC(=O)c4cccc(C(C)O)n4)C3)n2-c2ccccc2F)nc1.

What is the InChIKey of N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-6-(1-hydroxyethyl)pyridine-2-carboxamide?

The InChIKey is BMFPQHWRBJFKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O3/c1-3-37-19-11-12-22(29-15-19)26-33-32-25(34(26)24-10-5-4-7-20(24)28)17-13-18(14-17)30-27(36)23-9-6-8-21(31-23)16(2)35/h4-12,15-18,35H,3,13-14H2,1-2H3,(H,30,36).

What are the key properties of N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-6-(1-hydroxyethyl)pyridine-2-carboxamide?

N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-6-(1-hydroxyethyl)pyridine-2-carboxamide has a molecular weight of 502.55 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-6-(1-hydroxyethyl)pyridine-2-carboxamide is sourced from PubChem (CID 146282440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).