[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone

C27H31F3N6O2 — CID 170565841

About [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone

[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone (PubChem CID 170565841) has the molecular formula C27H31F3N6O2 and a molecular weight of 528.58 g/mol. Its IUPAC name is [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone
• PubChem CID: 170565841
• Molecular Formula: C27H31F3N6O2
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.25
• IUPAC Name: [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone
• SMILES: O=C(N1CC(C23CC(Cc4ccc(C(F)(F)F)nc4)(C2)C3)C1)N1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1
• InChI: InChI=1S/C27H31F3N6O2/c28-27(29,30)20-2-1-17(8-31-20)5-24-11-25(12-24,13-24)18-9-34(10-18)22(37)35-14-23(15-35)6-19(7-23)36-16-32-21(33-36)26(38)3-4-26/h1-2,8,16,18-19,38H,3-7,9-15H2
• InChIKey: RDTZZILHTYELNB-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone?

The IUPAC name of [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone (CID 170565841) is [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone.

What is the SMILES notation for [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone?

The canonical SMILES for [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone is O=C(N1CC(C23CC(Cc4ccc(C(F)(F)F)nc4)(C2)C3)C1)N1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1.

What is the InChIKey of [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone?

The InChIKey is RDTZZILHTYELNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O2/c28-27(29,30)20-2-1-17(8-31-20)5-24-11-25(12-24,13-24)18-9-34(10-18)22(37)35-14-23(15-35)6-19(7-23)36-16-32-21(33-36)26(38)3-4-26/h1-2,8,16,18-19,38H,3-7,9-15H2.

What are the key properties of [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone?

[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone has a molecular weight of 528.58 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone is sourced from PubChem (CID 170565841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).