4-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one

C22H25F3N6O2 — CID 166084332

About 4-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one

4-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one (PubChem CID 166084332) has the molecular formula C22H25F3N6O2 and a molecular weight of 462.48 g/mol. Its IUPAC name is 4-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one.

Molecular Properties

• Compound Name: 4-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one
• PubChem CID: 166084332
• Molecular Formula: C22H25F3N6O2
• Molecular Weight: 462.48 g/mol
• Exact Mass: 462.20
• IUPAC Name: 4-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one
• SMILES: O=C(N1CC(c2ccn(CC(F)(F)F)c(=O)c2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
• InChI: InChI=1S/C22H25F3N6O2/c23-22(24,25)12-28-4-3-15(5-18(28)32)16-8-29(9-16)20(33)30-10-21(11-30)6-17(7-21)31-13-26-19(27-31)14-1-2-14/h3-5,13-14,16-17H,1-2,6-12H2
• InChIKey: YAOSTCZBFQZXSV-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 76.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.48
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one?

The IUPAC name of 4-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one (CID 166084332) is 4-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one.

What is the SMILES notation for 4-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one?

The canonical SMILES for 4-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one is O=C(N1CC(c2ccn(CC(F)(F)F)c(=O)c2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1.

What is the InChIKey of 4-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one?

The InChIKey is YAOSTCZBFQZXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O2/c23-22(24,25)12-28-4-3-15(5-18(28)32)16-8-29(9-16)20(33)30-10-21(11-30)6-17(7-21)31-13-26-19(27-31)14-1-2-14/h3-5,13-14,16-17H,1-2,6-12H2.

What are the key properties of 4-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one?

4-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one has a molecular weight of 462.48 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one is sourced from PubChem (CID 166084332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).