[6-(3-butyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone

C26H34F3N7O — CID 166083989

About [6-(3-butyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone

[6-(3-butyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone (PubChem CID 166083989) has the molecular formula C26H34F3N7O and a molecular weight of 517.60 g/mol. Its IUPAC name is [6-(3-butyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone.

Molecular Properties

• Compound Name: [6-(3-butyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone
• PubChem CID: 166083989
• Molecular Formula: C26H34F3N7O
• Molecular Weight: 517.60 g/mol
• Exact Mass: 517.28
• IUPAC Name: [6-(3-butyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone
• SMILES: CCCCc1ncn(C2CC3(C2)CN(C(=O)N2CC4(CCN(Cc5ccc(C(F)(F)F)cn5)C4)C2)C3)n1
• InChI: InChI=1S/C26H34F3N7O/c1-2-3-4-22-31-18-36(32-22)21-9-25(10-21)16-35(17-25)23(37)34-14-24(15-34)7-8-33(13-24)12-20-6-5-19(11-30-20)26(27,28)29/h5-6,11,18,21H,2-4,7-10,12-17H2,1H3
• InChIKey: XPDQFGULAKJTMD-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 70.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.60
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [6-(3-butyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone?

The IUPAC name of [6-(3-butyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone (CID 166083989) is [6-(3-butyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone.

What is the SMILES notation for [6-(3-butyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone?

The canonical SMILES for [6-(3-butyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone is CCCCc1ncn(C2CC3(C2)CN(C(=O)N2CC4(CCN(Cc5ccc(C(F)(F)F)cn5)C4)C2)C3)n1.

What is the InChIKey of [6-(3-butyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone?

The InChIKey is XPDQFGULAKJTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N7O/c1-2-3-4-22-31-18-36(32-22)21-9-25(10-21)16-35(17-25)23(37)34-14-24(15-34)7-8-33(13-24)12-20-6-5-19(11-30-20)26(27,28)29/h5-6,11,18,21H,2-4,7-10,12-17H2,1H3.

What are the key properties of [6-(3-butyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone?

[6-(3-butyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone has a molecular weight of 517.60 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(3-butyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone is sourced from PubChem (CID 166083989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).