[3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

C23H25F6N7O — CID 166084028

About [3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

[3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 166084028) has the molecular formula C23H25F6N7O and a molecular weight of 529.49 g/mol. Its IUPAC name is [3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: [3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
• PubChem CID: 166084028
• Molecular Formula: C23H25F6N7O
• Molecular Weight: 529.49 g/mol
• Exact Mass: 529.20
• IUPAC Name: [3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
• SMILES: O=C(N1CC(c2ccc(N3CCC(C(F)(F)F)C3)nc2)C1)N1CC2(CC(n3cnc(C(F)(F)F)n3)C2)C1
• InChI: InChI=1S/C23H25F6N7O/c24-22(25,26)16-3-4-33(10-16)18-2-1-14(7-30-18)15-8-34(9-15)20(37)35-11-21(12-35)5-17(6-21)36-13-31-19(32-36)23(27,28)29/h1-2,7,13,15-17H,3-6,8-12H2
• InChIKey: FZMGTUBWYTVUBG-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 70.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.49
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 166084028) is [3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.

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

The canonical SMILES for [3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC(c2ccc(N3CCC(C(F)(F)F)C3)nc2)C1)N1CC2(CC(n3cnc(C(F)(F)F)n3)C2)C1.

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

The InChIKey is FZMGTUBWYTVUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F6N7O/c24-22(25,26)16-3-4-33(10-16)18-2-1-14(7-30-18)15-8-34(9-15)20(37)35-11-21(12-35)5-17(6-21)36-13-31-19(32-36)23(27,28)29/h1-2,7,13,15-17H,3-6,8-12H2.

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

[3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 529.49 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 166084028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).