[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[[1-(trifluoromethyl)cyclopropyl]methylamino]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone

C25H33F3N6O2 — CID 169105473

About [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[[1-(trifluoromethyl)cyclopropyl]methylamino]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone

[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[[1-(trifluoromethyl)cyclopropyl]methylamino]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone (PubChem CID 169105473) has the molecular formula C25H33F3N6O2 and a molecular weight of 506.57 g/mol. Its IUPAC name is [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[[1-(trifluoromethyl)cyclopropyl]methylamino]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[[1-(trifluoromethyl)cyclopropyl]methylamino]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone
• PubChem CID: 169105473
• Molecular Formula: C25H33F3N6O2
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.26
• IUPAC Name: [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[[1-(trifluoromethyl)cyclopropyl]methylamino]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone
• SMILES: O=C(N1CC(C23CC(NCC4(C(F)(F)F)CC4)(C2)C3)C1)N1CC2(CC(c3nc(C4(O)CC4)n[nH]3)C2)C1
• InChI: InChI=1S/C25H33F3N6O2/c26-25(27,28)22(1-2-22)12-29-23-9-21(10-23,11-23)16-7-33(8-16)19(35)34-13-20(14-34)5-15(6-20)17-30-18(32-31-17)24(36)3-4-24/h15-16,29,36H,1-14H2,(H,30,31,32)
• InChIKey: CBHDKDUUGDLPAG-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 97.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.57
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[[1-(trifluoromethyl)cyclopropyl]methylamino]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone?

The IUPAC name of [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[[1-(trifluoromethyl)cyclopropyl]methylamino]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone (CID 169105473) is [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[[1-(trifluoromethyl)cyclopropyl]methylamino]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone.

What is the SMILES notation for [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[[1-(trifluoromethyl)cyclopropyl]methylamino]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone?

The canonical SMILES for [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[[1-(trifluoromethyl)cyclopropyl]methylamino]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone is O=C(N1CC(C23CC(NCC4(C(F)(F)F)CC4)(C2)C3)C1)N1CC2(CC(c3nc(C4(O)CC4)n[nH]3)C2)C1.

What is the InChIKey of [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[[1-(trifluoromethyl)cyclopropyl]methylamino]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone?

The InChIKey is CBHDKDUUGDLPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N6O2/c26-25(27,28)22(1-2-22)12-29-23-9-21(10-23,11-23)16-7-33(8-16)19(35)34-13-20(14-34)5-15(6-20)17-30-18(32-31-17)24(36)3-4-24/h15-16,29,36H,1-14H2,(H,30,31,32).

What are the key properties of [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[[1-(trifluoromethyl)cyclopropyl]methylamino]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone?

[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[[1-(trifluoromethyl)cyclopropyl]methylamino]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone has a molecular weight of 506.57 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[[1-(trifluoromethyl)cyclopropyl]methylamino]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone is sourced from PubChem (CID 169105473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).