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

C26H28F5N5O — CID 169104389

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

[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone (PubChem CID 169104389) has the molecular formula C26H28F5N5O and a molecular weight of 521.53 g/mol. Its IUPAC name is [6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone
• PubChem CID: 169104389
• Molecular Formula: C26H28F5N5O
• Molecular Weight: 521.53 g/mol
• Exact Mass: 521.22
• IUPAC Name: [6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone
• SMILES: O=C(N1CC(c2ccc(C3(C(F)(F)F)CC3)cc2)C1)N1CC2(CC(c3n[nH]c(C4CC(F)(F)C4)n3)C2)C1
• InChI: InChI=1S/C26H28F5N5O/c27-25(28)9-17(10-25)21-32-20(33-34-21)16-7-23(8-16)13-36(14-23)22(37)35-11-18(12-35)15-1-3-19(4-2-15)24(5-6-24)26(29,30)31/h1-4,16-18H,5-14H2,(H,32,33,34)
• InChIKey: GYGMRGNEJKKETM-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.53
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of [6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone (CID 169104389) is [6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone.

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

The canonical SMILES for [6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone is O=C(N1CC(c2ccc(C3(C(F)(F)F)CC3)cc2)C1)N1CC2(CC(c3n[nH]c(C4CC(F)(F)C4)n3)C2)C1.

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

The InChIKey is GYGMRGNEJKKETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F5N5O/c27-25(28)9-17(10-25)21-32-20(33-34-21)16-7-23(8-16)13-36(14-23)22(37)35-11-18(12-35)15-1-3-19(4-2-15)24(5-6-24)26(29,30)31/h1-4,16-18H,5-14H2,(H,32,33,34).

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

[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone has a molecular weight of 521.53 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone is sourced from PubChem (CID 169104389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).