5-[[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]-2-(trifluoromethyl)pyridine-3-carbonitrile

C26H28F3N7O — CID 169105527

About 5-[[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]-2-(trifluoromethyl)pyridine-3-carbonitrile

5-[[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]-2-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 169105527) has the molecular formula C26H28F3N7O and a molecular weight of 511.55 g/mol. Its IUPAC name is 5-[[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]-2-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[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]-2-(trifluoromethyl)pyridine-3-carbonitrile
• PubChem CID: 169105527
• Molecular Formula: C26H28F3N7O
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.23
• IUPAC Name: 5-[[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]-2-(trifluoromethyl)pyridine-3-carbonitrile
• SMILES: N#Cc1cc(CC2CC3(C2)CN(C(=O)N2CC4(CC(c5n[nH]c(C6CC6)n5)C4)C2)C3)cnc1C(F)(F)F
• InChI: InChI=1S/C26H28F3N7O/c27-26(28,29)20-18(9-30)4-15(10-31-20)3-16-5-24(6-16)11-35(12-24)23(37)36-13-25(14-36)7-19(8-25)22-32-21(33-34-22)17-1-2-17/h4,10,16-17,19H,1-3,5-8,11-14H2,(H,32,33,34)
• InChIKey: GHJQMZMCHXTILK-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 101.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[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]-2-(trifluoromethyl)pyridine-3-carbonitrile?

The IUPAC name of 5-[[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]-2-(trifluoromethyl)pyridine-3-carbonitrile (CID 169105527) is 5-[[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]-2-(trifluoromethyl)pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[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]-2-(trifluoromethyl)pyridine-3-carbonitrile?

The canonical SMILES for 5-[[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]-2-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1cc(CC2CC3(C2)CN(C(=O)N2CC4(CC(c5n[nH]c(C6CC6)n5)C4)C2)C3)cnc1C(F)(F)F.

What is the InChIKey of 5-[[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]-2-(trifluoromethyl)pyridine-3-carbonitrile?

The InChIKey is GHJQMZMCHXTILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O/c27-26(28,29)20-18(9-30)4-15(10-31-20)3-16-5-24(6-16)11-35(12-24)23(37)36-13-25(14-36)7-19(8-25)22-32-21(33-34-22)17-1-2-17/h4,10,16-17,19H,1-3,5-8,11-14H2,(H,32,33,34).

What are the key properties of 5-[[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]-2-(trifluoromethyl)pyridine-3-carbonitrile?

5-[[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]-2-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 511.55 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[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]-2-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 169105527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).