1-[[3-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-1-bicyclo[1.1.1]pentanyl]methyl]-4-(trifluoromethyl)pyridin-2-one

C27H31F3N6O2 — CID 169105204

About 1-[[3-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-1-bicyclo[1.1.1]pentanyl]methyl]-4-(trifluoromethyl)pyridin-2-one

1-[[3-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-1-bicyclo[1.1.1]pentanyl]methyl]-4-(trifluoromethyl)pyridin-2-one (PubChem CID 169105204) has the molecular formula C27H31F3N6O2 and a molecular weight of 528.58 g/mol. Its IUPAC name is 1-[[3-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-1-bicyclo[1.1.1]pentanyl]methyl]-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

• Compound Name: 1-[[3-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-1-bicyclo[1.1.1]pentanyl]methyl]-4-(trifluoromethyl)pyridin-2-one
• PubChem CID: 169105204
• Molecular Formula: C27H31F3N6O2
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.25
• IUPAC Name: 1-[[3-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-1-bicyclo[1.1.1]pentanyl]methyl]-4-(trifluoromethyl)pyridin-2-one
• SMILES: O=C(N1CC(C23CC(Cn4ccc(C(F)(F)F)cc4=O)(C2)C3)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
• InChI: InChI=1S/C27H31F3N6O2/c28-27(29,30)18-3-4-34(20(37)5-18)15-25-10-26(11-25,12-25)19-8-35(9-19)23(38)36-13-24(14-36)6-17(7-24)22-31-21(32-33-22)16-1-2-16/h3-5,16-17,19H,1-2,6-15H2,(H,31,32,33)
• InChIKey: JRKNPDBCWOOXHT-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 87.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-1-bicyclo[1.1.1]pentanyl]methyl]-4-(trifluoromethyl)pyridin-2-one?

The IUPAC name of 1-[[3-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-1-bicyclo[1.1.1]pentanyl]methyl]-4-(trifluoromethyl)pyridin-2-one (CID 169105204) is 1-[[3-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-1-bicyclo[1.1.1]pentanyl]methyl]-4-(trifluoromethyl)pyridin-2-one.

What is the SMILES notation for 1-[[3-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-1-bicyclo[1.1.1]pentanyl]methyl]-4-(trifluoromethyl)pyridin-2-one?

The canonical SMILES for 1-[[3-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-1-bicyclo[1.1.1]pentanyl]methyl]-4-(trifluoromethyl)pyridin-2-one is O=C(N1CC(C23CC(Cn4ccc(C(F)(F)F)cc4=O)(C2)C3)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1.

What is the InChIKey of 1-[[3-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-1-bicyclo[1.1.1]pentanyl]methyl]-4-(trifluoromethyl)pyridin-2-one?

The InChIKey is JRKNPDBCWOOXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O2/c28-27(29,30)18-3-4-34(20(37)5-18)15-25-10-26(11-25,12-25)19-8-35(9-19)23(38)36-13-24(14-36)6-17(7-24)22-31-21(32-33-22)16-1-2-16/h3-5,16-17,19H,1-2,6-15H2,(H,31,32,33).

What are the key properties of 1-[[3-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-1-bicyclo[1.1.1]pentanyl]methyl]-4-(trifluoromethyl)pyridin-2-one?

1-[[3-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-1-bicyclo[1.1.1]pentanyl]methyl]-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 528.58 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-1-bicyclo[1.1.1]pentanyl]methyl]-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 169105204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).