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

C22H28F2N8O — CID 169104434

IUPAC[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1)N1CC2(CN(Cc3cnn(C(F)F)c3)C2)C1
InChIInChI=1S/C22H28F2N8O/c23-19(24)32-7-14(5-25-32)6-29-8-22(9-29)12-31(13-22)20(33)30-10-21(11-30)3-16(4-21)18-26-17(27-28-18)15-1-2-15/h5,7,15-16,19H,1-4,6,8-13H2,(H,26,27,28)
InChIKeyDWFVWSDUQPVUFD-UHFFFAOYSA-N
MW458.52 g/mol
LogP2.39
Rot. Bonds5

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

[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone (PubChem CID 169104434) has the molecular formula C22H28F2N8O and a molecular weight of 458.52 g/mol. Its IUPAC name is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
PubChem CID169104434
Molecular FormulaC22H28F2N8O
Molecular Weight458.52 g/mol
Exact Mass458.24
IUPAC Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1)N1CC2(CN(Cc3cnn(C(F)F)c3)C2)C1
InChIInChI=1S/C22H28F2N8O/c23-19(24)32-7-14(5-25-32)6-29-8-22(9-29)12-31(13-22)20(33)30-10-21(11-30)3-16(4-21)18-26-17(27-28-18)15-1-2-15/h5,7,15-16,19H,1-4,6,8-13H2,(H,26,27,28)
InChIKeyDWFVWSDUQPVUFD-UHFFFAOYSA-N
XLogP2.39
TPSA86.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-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]-[6-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone (CID 169104434) is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-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]-[6-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1)N1CC2(CN(Cc3cnn(C(F)F)c3)C2)C1.
What is the InChIKey of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is DWFVWSDUQPVUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N8O/c23-19(24)32-7-14(5-25-32)6-29-8-22(9-29)12-31(13-22)20(33)30-10-21(11-30)3-16(4-21)18-26-17(27-28-18)15-1-2-15/h5,7,15-16,19H,1-4,6,8-13H2,(H,26,27,28).
What are the key properties of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone?
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 458.52 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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]-[6-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 169104434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).