[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[7-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone

C24H31F3N8O — CID 169104500

IUPAC[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[7-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone
SMILESO=C(N1CC2(CCN(Cc3cc(C(F)(F)F)n[nH]3)CC2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C24H31F3N8O/c25-24(26,27)18-7-17(29-30-18)10-33-5-3-22(4-6-33)11-34(12-22)21(36)35-13-23(14-35)8-16(9-23)20-28-19(31-32-20)15-1-2-15/h7,15-16H,1-6,8-14H2,(H,29,30)(H,28,31,32)
InChIKeyXMSZLNNOSIPJBD-UHFFFAOYSA-N
MW504.56 g/mol
LogP3.32
Rot. Bonds4

About [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[7-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone

[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[7-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone (PubChem CID 169104500) has the molecular formula C24H31F3N8O and a molecular weight of 504.56 g/mol. Its IUPAC name is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[7-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone.

Molecular Properties

Compound Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[7-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone
PubChem CID169104500
Molecular FormulaC24H31F3N8O
Molecular Weight504.56 g/mol
Exact Mass504.26
IUPAC Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[7-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone
SMILESO=C(N1CC2(CCN(Cc3cc(C(F)(F)F)n[nH]3)CC2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C24H31F3N8O/c25-24(26,27)18-7-17(29-30-18)10-33-5-3-22(4-6-33)11-34(12-22)21(36)35-13-23(14-35)8-16(9-23)20-28-19(31-32-20)15-1-2-15/h7,15-16H,1-6,8-14H2,(H,29,30)(H,28,31,32)
InChIKeyXMSZLNNOSIPJBD-UHFFFAOYSA-N
XLogP3.32
TPSA97.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[7-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[7-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone?
The IUPAC name of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[7-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone (CID 169104500) is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[7-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone.
What is the SMILES notation for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[7-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone?
The canonical SMILES for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[7-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone is O=C(N1CC2(CCN(Cc3cc(C(F)(F)F)n[nH]3)CC2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1.
What is the InChIKey of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[7-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone?
The InChIKey is XMSZLNNOSIPJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N8O/c25-24(26,27)18-7-17(29-30-18)10-33-5-3-22(4-6-33)11-34(12-22)21(36)35-13-23(14-35)8-16(9-23)20-28-19(31-32-20)15-1-2-15/h7,15-16H,1-6,8-14H2,(H,29,30)(H,28,31,32).
What are the key properties of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[7-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone?
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[7-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone has a molecular weight of 504.56 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[7-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone is sourced from PubChem (CID 169104500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).