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

C23H28F3N7O2 — CID 169104618

IUPAC[6-[3-(oxetan-3-yl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(CC(Cn3nccc3C(F)(F)F)C2)C1)N1CC2(CC(c3nc(C4COC4)n[nH]3)C2)C1
InChIInChI=1S/C23H28F3N7O2/c24-23(25,26)17-1-2-27-33(17)7-14-3-21(4-14)10-31(11-21)20(34)32-12-22(13-32)5-15(6-22)18-28-19(30-29-18)16-8-35-9-16/h1-2,14-16H,3-13H2,(H,28,29,30)
InChIKeyXJOPAEHJTWURMG-UHFFFAOYSA-N
MW491.52 g/mol
LogP2.85
Rot. Bonds4

About [6-[3-(oxetan-3-yl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)pyrazol-1-yl]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)pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 169104618) has the molecular formula C23H28F3N7O2 and a molecular weight of 491.52 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)pyrazol-1-yl]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)pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID169104618
Molecular FormulaC23H28F3N7O2
Molecular Weight491.52 g/mol
Exact Mass491.23
IUPAC Name[6-[3-(oxetan-3-yl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(CC(Cn3nccc3C(F)(F)F)C2)C1)N1CC2(CC(c3nc(C4COC4)n[nH]3)C2)C1
InChIInChI=1S/C23H28F3N7O2/c24-23(25,26)17-1-2-27-33(17)7-14-3-21(4-14)10-31(11-21)20(34)32-12-22(13-32)5-15(6-22)18-28-19(30-29-18)16-8-35-9-16/h1-2,14-16H,3-13H2,(H,28,29,30)
InChIKeyXJOPAEHJTWURMG-UHFFFAOYSA-N
XLogP2.85
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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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)pyrazol-1-yl]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)pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 169104618) is [6-[3-(oxetan-3-yl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)pyrazol-1-yl]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)pyrazol-1-yl]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)pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC2(CC(Cn3nccc3C(F)(F)F)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)pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is XJOPAEHJTWURMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N7O2/c24-23(25,26)17-1-2-27-33(17)7-14-3-21(4-14)10-31(11-21)20(34)32-12-22(13-32)5-15(6-22)18-28-19(30-29-18)16-8-35-9-16/h1-2,14-16H,3-13H2,(H,28,29,30).
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)pyrazol-1-yl]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)pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 491.52 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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)pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 169104618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).