6-[[[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]amino]-hydroxymethyl]-1H-pyridin-2-one

C25H25FN6O3 — CID 166934940

About 6-[[[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]amino]-hydroxymethyl]-1H-pyridin-2-one

6-[[[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]amino]-hydroxymethyl]-1H-pyridin-2-one (PubChem CID 166934940) has the molecular formula C25H25FN6O3 and a molecular weight of 476.51 g/mol. Its IUPAC name is 6-[[[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]amino]-hydroxymethyl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 6-[[[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]amino]-hydroxymethyl]-1H-pyridin-2-one
• PubChem CID: 166934940
• Molecular Formula: C25H25FN6O3
• Molecular Weight: 476.51 g/mol
• Exact Mass: 476.20
• IUPAC Name: 6-[[[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]amino]-hydroxymethyl]-1H-pyridin-2-one
• SMILES: CCOc1ccc(-c2nnc(C3CC(NC(O)c4cccc(=O)[nH]4)C3)n2-c2ccccc2F)nc1
• InChI: InChI=1S/C25H25FN6O3/c1-2-35-17-10-11-19(27-14-17)24-31-30-23(32(24)21-8-4-3-6-18(21)26)15-12-16(13-15)28-25(34)20-7-5-9-22(33)29-20/h3-11,14-16,25,28,34H,2,12-13H2,1H3,(H,29,33)
• InChIKey: YNCOKAUYLJOWMT-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 117.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.51
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]amino]-hydroxymethyl]-1H-pyridin-2-one?

The IUPAC name of 6-[[[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]amino]-hydroxymethyl]-1H-pyridin-2-one (CID 166934940) is 6-[[[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]amino]-hydroxymethyl]-1H-pyridin-2-one.

What is the SMILES notation for 6-[[[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]amino]-hydroxymethyl]-1H-pyridin-2-one?

The canonical SMILES for 6-[[[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]amino]-hydroxymethyl]-1H-pyridin-2-one is CCOc1ccc(-c2nnc(C3CC(NC(O)c4cccc(=O)[nH]4)C3)n2-c2ccccc2F)nc1.

What is the InChIKey of 6-[[[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]amino]-hydroxymethyl]-1H-pyridin-2-one?

The InChIKey is YNCOKAUYLJOWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O3/c1-2-35-17-10-11-19(27-14-17)24-31-30-23(32(24)21-8-4-3-6-18(21)26)15-12-16(13-15)28-25(34)20-7-5-9-22(33)29-20/h3-11,14-16,25,28,34H,2,12-13H2,1H3,(H,29,33).

What are the key properties of 6-[[[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]amino]-hydroxymethyl]-1H-pyridin-2-one?

6-[[[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]amino]-hydroxymethyl]-1H-pyridin-2-one has a molecular weight of 476.51 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]amino]-hydroxymethyl]-1H-pyridin-2-one is sourced from PubChem (CID 166934940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).