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

C22H27F3N8O — CID 169105052

IUPAC[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1)N1CC2(CN(Cc3cc(C(F)(F)F)n[nH]3)C2)C1
InChIInChI=1S/C22H27F3N8O/c23-22(24,25)16-3-15(27-28-16)6-31-7-21(8-31)11-33(12-21)19(34)32-9-20(10-32)4-14(5-20)18-26-17(29-30-18)13-1-2-13/h3,13-14H,1-2,4-12H2,(H,27,28)(H,26,29,30)
InChIKeyZKASFEPTRDOWIK-UHFFFAOYSA-N
MW476.51 g/mol
LogP2.54
Rot. Bonds4

About [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1H-pyrazol-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-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone (PubChem CID 169105052) has the molecular formula C22H27F3N8O and a molecular weight of 476.51 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-(trifluoromethyl)-1H-pyrazol-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-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
PubChem CID169105052
Molecular FormulaC22H27F3N8O
Molecular Weight476.51 g/mol
Exact Mass476.23
IUPAC Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1)N1CC2(CN(Cc3cc(C(F)(F)F)n[nH]3)C2)C1
InChIInChI=1S/C22H27F3N8O/c23-22(24,25)16-3-15(27-28-16)6-31-7-21(8-31)11-33(12-21)19(34)32-9-20(10-32)4-14(5-20)18-26-17(29-30-18)13-1-2-13/h3,13-14H,1-2,4-12H2,(H,27,28)(H,26,29,30)
InChIKeyZKASFEPTRDOWIK-UHFFFAOYSA-N
XLogP2.54
TPSA97.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 52.54
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]-[6-[[3-(trifluoromethyl)-1H-pyrazol-5-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-[[3-(trifluoromethyl)-1H-pyrazol-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-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone (CID 169105052) is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1H-pyrazol-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-(trifluoromethyl)-1H-pyrazol-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-(trifluoromethyl)-1H-pyrazol-5-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(Cc3cc(C(F)(F)F)n[nH]3)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-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is ZKASFEPTRDOWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N8O/c23-22(24,25)16-3-15(27-28-16)6-31-7-21(8-31)11-33(12-21)19(34)32-9-20(10-32)4-14(5-20)18-26-17(29-30-18)13-1-2-13/h3,13-14H,1-2,4-12H2,(H,27,28)(H,26,29,30).
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-(trifluoromethyl)-1H-pyrazol-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-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 476.51 g/mol, XLogP of 2.54, 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]-[6-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 169105052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).