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

C25H29F3N6O2 — CID 169104250

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

[6-[3-(oxetan-3-yl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 169104250) has the molecular formula C25H29F3N6O2 and a molecular weight of 502.54 g/mol. Its IUPAC name is [6-[3-(oxetan-3-yl)-1H-1,2,4-triazol-5-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-[3-(oxetan-3-yl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
• PubChem CID: 169104250
• Molecular Formula: C25H29F3N6O2
• Molecular Weight: 502.54 g/mol
• Exact Mass: 502.23
• IUPAC Name: [6-[3-(oxetan-3-yl)-1H-1,2,4-triazol-5-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(c3nc(C4COC4)n[nH]3)C2)C1
• InChI: InChI=1S/C25H29F3N6O2/c26-25(27,28)18-1-2-19(29-8-18)3-15-4-23(5-15)11-33(12-23)22(35)34-13-24(14-34)6-16(7-24)20-30-21(32-31-20)17-9-36-10-17/h1-2,8,15-17H,3-7,9-14H2,(H,30,31,32)
• InChIKey: RLARQWDCXVWJPI-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 87.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.54
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [6-[3-(oxetan-3-yl)-1H-1,2,4-triazol-5-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-[3-(oxetan-3-yl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 169104250) is [6-[3-(oxetan-3-yl)-1H-1,2,4-triazol-5-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-[3-(oxetan-3-yl)-1H-1,2,4-triazol-5-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-[3-(oxetan-3-yl)-1H-1,2,4-triazol-5-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(c3nc(C4COC4)n[nH]3)C2)C1.

What is the InChIKey of [6-[3-(oxetan-3-yl)-1H-1,2,4-triazol-5-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 RLARQWDCXVWJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O2/c26-25(27,28)18-1-2-19(29-8-18)3-15-4-23(5-15)11-33(12-23)22(35)34-13-24(14-34)6-16(7-24)20-30-21(32-31-20)17-9-36-10-17/h1-2,8,15-17H,3-7,9-14H2,(H,30,31,32).

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

[6-[3-(oxetan-3-yl)-1H-1,2,4-triazol-5-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 502.54 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[3-(oxetan-3-yl)-1H-1,2,4-triazol-5-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 169104250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).