[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone

C₂₃H₂₆F₄N₆O — CID 169104321

About [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone

[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone (PubChem CID 169104321) has the molecular formula C₂₃H₂₆F₄N₆O and a molecular weight of 478.49 g/mol. Its IUPAC name is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone
• PubChem CID: 169104321
• Molecular Formula: C₂₃H₂₆F₄N₆O
• Molecular Weight: 478.49 g/mol
• Exact Mass: 478.21
• IUPAC Name: [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone
• SMILES: O=C(N1CC(NCc2cc(C(F)(F)F)ccc2F)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
• InChI: InChI=1S/C23H26F4N6O/c24-18-4-3-16(23(25,26)27)5-14(18)8-28-17-9-32(10-17)21(34)33-11-22(12-33)6-15(7-22)20-29-19(30-31-20)13-1-2-13/h3-5,13,15,17,28H,1-2,6-12H2,(H,29,30,31)
• InChIKey: XQYAZCKPVGYVLQ-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.49
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone?

The IUPAC name of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone (CID 169104321) is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone.

What is the SMILES notation for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone?

The canonical SMILES for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone is O=C(N1CC(NCc2cc(C(F)(F)F)ccc2F)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1.

What is the InChIKey of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone?

The InChIKey is XQYAZCKPVGYVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4N6O/c24-18-4-3-16(23(25,26)27)5-14(18)8-28-17-9-32(10-17)21(34)33-11-22(12-33)6-15(7-22)20-29-19(30-31-20)13-1-2-13/h3-5,13,15,17,28H,1-2,6-12H2,(H,29,30,31).

What are the key properties of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone?

[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone has a molecular weight of 478.49 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone is sourced from PubChem (CID 169104321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169104321 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.