2-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile

C27H29F3N6O — CID 169104202

About 2-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile

2-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile (PubChem CID 169104202) has the molecular formula C27H29F3N6O and a molecular weight of 510.56 g/mol. Its IUPAC name is 2-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 2-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile
• PubChem CID: 169104202
• Molecular Formula: C27H29F3N6O
• Molecular Weight: 510.56 g/mol
• Exact Mass: 510.24
• IUPAC Name: 2-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile
• SMILES: N#Cc1cc(C(F)(F)F)ccc1CC1CC2(C1)CN(C(=O)N1CC3(CC(c4n[nH]c(C5CC5)n4)C3)C1)C2
• InChI: InChI=1S/C27H29F3N6O/c28-27(29,30)21-4-3-18(19(6-21)11-31)5-16-7-25(8-16)12-35(13-25)24(37)36-14-26(15-36)9-20(10-26)23-32-22(33-34-23)17-1-2-17/h3-4,6,16-17,20H,1-2,5,7-10,12-15H2,(H,32,33,34)
• InChIKey: JBVJTWGOYPONKR-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 88.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.56
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile (CID 169104202) is 2-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile.

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

The canonical SMILES for 2-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1CC1CC2(C1)CN(C(=O)N1CC3(CC(c4n[nH]c(C5CC5)n4)C3)C1)C2.

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

The InChIKey is JBVJTWGOYPONKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O/c28-27(29,30)21-4-3-18(19(6-21)11-31)5-16-7-25(8-16)12-35(13-25)24(37)36-14-26(15-36)9-20(10-26)23-32-22(33-34-23)17-1-2-17/h3-4,6,16-17,20H,1-2,5,7-10,12-15H2,(H,32,33,34).

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

2-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 510.56 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 169104202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).