[6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone

C26H31F3N6O — CID 169105348

About [6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone

[6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 169105348) has the molecular formula C26H31F3N6O and a molecular weight of 500.57 g/mol. Its IUPAC name is [6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: [6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
• PubChem CID: 169105348
• Molecular Formula: C26H31F3N6O
• Molecular Weight: 500.57 g/mol
• Exact Mass: 500.25
• IUPAC Name: [6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
• SMILES: O=C(N1CC2(CC(Cc3ccc(C(F)(F)F)cn3)C2)C1)N1CC2(CC(c3n[nH]c(C4CCC4)n3)C2)C1
• InChI: InChI=1S/C26H31F3N6O/c27-26(28,29)19-4-5-20(30-11-19)6-16-7-24(8-16)12-34(13-24)23(36)35-14-25(15-35)9-18(10-25)22-31-21(32-33-22)17-2-1-3-17/h4-5,11,16-18H,1-3,6-10,12-15H2,(H,31,32,33)
• InChIKey: NSELGTXZSKCOKS-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 78.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.57
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?

The IUPAC name of [6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 169105348) is [6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.

What is the SMILES notation for [6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?

The canonical SMILES for [6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC2(CC(Cc3ccc(C(F)(F)F)cn3)C2)C1)N1CC2(CC(c3n[nH]c(C4CCC4)n3)C2)C1.

What is the InChIKey of [6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?

The InChIKey is NSELGTXZSKCOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O/c27-26(28,29)19-4-5-20(30-11-19)6-16-7-24(8-16)12-34(13-24)23(36)35-14-25(15-35)9-18(10-25)22-31-21(32-33-22)17-2-1-3-17/h4-5,11,16-18H,1-3,6-10,12-15H2,(H,31,32,33).

What are the key properties of [6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?

[6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 500.57 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 169105348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).