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

C25H33F3N6O2 — CID 174242561

About [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[methyl-[1-(trifluoromethyl)cyclopropyl]amino]-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-[methyl-[1-(trifluoromethyl)cyclopropyl]amino]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone (PubChem CID 174242561) has the molecular formula C25H33F3N6O2 and a molecular weight of 506.57 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-[methyl-[1-(trifluoromethyl)cyclopropyl]amino]-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-[methyl-[1-(trifluoromethyl)cyclopropyl]amino]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone
• PubChem CID: 174242561
• Molecular Formula: C25H33F3N6O2
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.26
• IUPAC Name: [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[methyl-[1-(trifluoromethyl)cyclopropyl]amino]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone
• SMILES: CN(C12CC(C3CN(C(=O)N4CC5(CC(n6cnc(C7(O)CC7)n6)C5)C4)C3)(C1)C2)C1(C(F)(F)F)CC1
• InChI: InChI=1S/C25H33F3N6O2/c1-31(24(4-5-24)25(26,27)28)22-10-21(11-22,12-22)16-8-32(9-16)19(35)33-13-20(14-33)6-17(7-20)34-15-29-18(30-34)23(36)2-3-23/h15-17,36H,2-14H2,1H3
• InChIKey: SOJMMNIHXSBODB-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 77.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.57
LogP ≤ 5	2.90
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-[methyl-[1-(trifluoromethyl)cyclopropyl]amino]-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-[methyl-[1-(trifluoromethyl)cyclopropyl]amino]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone (CID 174242561) is [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[methyl-[1-(trifluoromethyl)cyclopropyl]amino]-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-[methyl-[1-(trifluoromethyl)cyclopropyl]amino]-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-[methyl-[1-(trifluoromethyl)cyclopropyl]amino]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone is CN(C12CC(C3CN(C(=O)N4CC5(CC(n6cnc(C7(O)CC7)n6)C5)C4)C3)(C1)C2)C1(C(F)(F)F)CC1.

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

The InChIKey is SOJMMNIHXSBODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N6O2/c1-31(24(4-5-24)25(26,27)28)22-10-21(11-22,12-22)16-8-32(9-16)19(35)33-13-20(14-33)6-17(7-20)34-15-29-18(30-34)23(36)2-3-23/h15-17,36H,2-14H2,1H3.

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-[methyl-[1-(trifluoromethyl)cyclopropyl]amino]-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-[methyl-[1-(trifluoromethyl)cyclopropyl]amino]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone has a molecular weight of 506.57 g/mol, XLogP of 2.90, 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-[methyl-[1-(trifluoromethyl)cyclopropyl]amino]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone is sourced from PubChem (CID 174242561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).