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

C22H28F2N8O2 — CID 169105307

IUPAC[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
SMILESCC(F)(F)c1noc(CN2CC3(C2)CN(C(=O)N2CC4(CC(c5n[nH]c(C6CC6)n5)C4)C2)C3)n1
InChIInChI=1S/C22H28F2N8O2/c1-20(23,24)18-25-15(34-29-18)6-30-7-22(8-30)11-32(12-22)19(33)31-9-21(10-31)4-14(5-21)17-26-16(27-28-17)13-2-3-13/h13-14H,2-12H2,1H3,(H,26,27,28)
InChIKeyYSBWEZKKJLNXAO-UHFFFAOYSA-N
MW474.52 g/mol
LogP2.29
Rot. Bonds5

About [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-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-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone (PubChem CID 169105307) has the molecular formula C22H28F2N8O2 and a molecular weight of 474.52 g/mol. Its IUPAC name is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-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-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
PubChem CID169105307
Molecular FormulaC22H28F2N8O2
Molecular Weight474.52 g/mol
Exact Mass474.23
IUPAC Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
SMILESCC(F)(F)c1noc(CN2CC3(C2)CN(C(=O)N2CC4(CC(c5n[nH]c(C6CC6)n5)C4)C2)C3)n1
InChIInChI=1S/C22H28F2N8O2/c1-20(23,24)18-25-15(34-29-18)6-30-7-22(8-30)11-32(12-22)19(33)31-9-21(10-31)4-14(5-21)17-26-16(27-28-17)13-2-3-13/h13-14H,2-12H2,1H3,(H,26,27,28)
InChIKeyYSBWEZKKJLNXAO-UHFFFAOYSA-N
XLogP2.29
TPSA107.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone with MolForge

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Related Compounds

[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 169104257
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 169104692
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104741
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 169104948
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]azetidin-1-yl]methanone
CID 169105134
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 169105432
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 169105464
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[[1-(trifluoromethyl)cyclopropyl]methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone
CID 169105474
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 169105508
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 169105610
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 171532983
[6-[[3-(1,1-Difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 171533041

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-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-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-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone (CID 169105307) is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-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-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-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-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone is CC(F)(F)c1noc(CN2CC3(C2)CN(C(=O)N2CC4(CC(c5n[nH]c(C6CC6)n5)C4)C2)C3)n1.
What is the InChIKey of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is YSBWEZKKJLNXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N8O2/c1-20(23,24)18-25-15(34-29-18)6-30-7-22(8-30)11-32(12-22)19(33)31-9-21(10-31)4-14(5-21)17-26-16(27-28-17)13-2-3-13/h13-14H,2-12H2,1H3,(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-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-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-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 474.52 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 169105307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).