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

C24H31F3N8O — CID 169104663

IUPAC[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
SMILESCc1c(CN2CC3(C2)CN(C(=O)N2CC4(CC(c5n[nH]c(C6CC6)n5)C4)C2)C3)cnn1CC(F)(F)F
InChIInChI=1S/C24H31F3N8O/c1-15-18(6-28-35(15)14-24(25,26)27)7-32-8-23(9-32)12-34(13-23)21(36)33-10-22(11-33)4-17(5-22)20-29-19(30-31-20)16-2-3-16/h6,16-17H,2-5,7-14H2,1H3,(H,29,30,31)
InChIKeyJYUNANVFZDYLTB-UHFFFAOYSA-N
MW504.56 g/mol
LogP2.87
Rot. Bonds5

About [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-methyl-1-(2,2,2-trifluoroethyl)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-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone (PubChem CID 169104663) 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]-[6-[[5-methyl-1-(2,2,2-trifluoroethyl)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-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
PubChem CID169104663
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]-[6-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
SMILESCc1c(CN2CC3(C2)CN(C(=O)N2CC4(CC(c5n[nH]c(C6CC6)n5)C4)C2)C3)cnn1CC(F)(F)F
InChIInChI=1S/C24H31F3N8O/c1-15-18(6-28-35(15)14-24(25,26)27)7-32-8-23(9-32)12-34(13-23)21(36)33-10-22(11-33)4-17(5-22)20-29-19(30-31-20)16-2-3-16/h6,16-17H,2-5,7-14H2,1H3,(H,29,30,31)
InChIKeyJYUNANVFZDYLTB-UHFFFAOYSA-N
XLogP2.87
TPSA86.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 52.87
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-[[5-methyl-1-(2,2,2-trifluoroethyl)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-[[5-methyl-1-(2,2,2-trifluoroethyl)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-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone (CID 169104663) is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-methyl-1-(2,2,2-trifluoroethyl)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-[[5-methyl-1-(2,2,2-trifluoroethyl)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-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone is Cc1c(CN2CC3(C2)CN(C(=O)N2CC4(CC(c5n[nH]c(C6CC6)n5)C4)C2)C3)cnn1CC(F)(F)F.
What is the InChIKey of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is JYUNANVFZDYLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N8O/c1-15-18(6-28-35(15)14-24(25,26)27)7-32-8-23(9-32)12-34(13-23)21(36)33-10-22(11-33)4-17(5-22)20-29-19(30-31-20)16-2-3-16/h6,16-17H,2-5,7-14H2,1H3,(H,29,30,31).
What are the key properties of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-methyl-1-(2,2,2-trifluoroethyl)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-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 504.56 g/mol, XLogP of 2.87, 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-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 169104663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).