5-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-2-(trifluoromethoxy)benzonitrile

C23H23F3N6O2 — CID 170565733

About 5-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-2-(trifluoromethoxy)benzonitrile

5-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-2-(trifluoromethoxy)benzonitrile (PubChem CID 170565733) has the molecular formula C23H23F3N6O2 and a molecular weight of 472.47 g/mol. Its IUPAC name is 5-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-2-(trifluoromethoxy)benzonitrile.

Molecular Properties

• Compound Name: 5-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-2-(trifluoromethoxy)benzonitrile
• PubChem CID: 170565733
• Molecular Formula: C23H23F3N6O2
• Molecular Weight: 472.47 g/mol
• Exact Mass: 472.18
• IUPAC Name: 5-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-2-(trifluoromethoxy)benzonitrile
• SMILES: N#Cc1cc(C2CN(C(=O)N3CC4(CC(n5cnc(C6CC6)n5)C4)C3)C2)ccc1OC(F)(F)F
• InChI: InChI=1S/C23H23F3N6O2/c24-23(25,26)34-19-4-3-15(5-16(19)8-27)17-9-30(10-17)21(33)31-11-22(12-31)6-18(7-22)32-13-28-20(29-32)14-1-2-14/h3-5,13-14,17-18H,1-2,6-7,9-12H2
• InChIKey: RUCGSKMLPJUBCL-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 87.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.47
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-2-(trifluoromethoxy)benzonitrile?

The IUPAC name of 5-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-2-(trifluoromethoxy)benzonitrile (CID 170565733) is 5-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-2-(trifluoromethoxy)benzonitrile.

What is the SMILES notation for 5-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-2-(trifluoromethoxy)benzonitrile?

The canonical SMILES for 5-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-2-(trifluoromethoxy)benzonitrile is N#Cc1cc(C2CN(C(=O)N3CC4(CC(n5cnc(C6CC6)n5)C4)C3)C2)ccc1OC(F)(F)F.

What is the InChIKey of 5-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-2-(trifluoromethoxy)benzonitrile?

The InChIKey is RUCGSKMLPJUBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O2/c24-23(25,26)34-19-4-3-15(5-16(19)8-27)17-9-30(10-17)21(33)31-11-22(12-31)6-18(7-22)32-13-28-20(29-32)14-1-2-14/h3-5,13-14,17-18H,1-2,6-7,9-12H2.

What are the key properties of 5-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-2-(trifluoromethoxy)benzonitrile?

5-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-2-(trifluoromethoxy)benzonitrile has a molecular weight of 472.47 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-2-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 170565733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).