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

C20H27F3N6O — CID 169105223

IUPAC[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(CC(CNC3(C(F)(F)F)CC3)C2)C1)N1CC2(CC(c3ncn[nH]3)C2)C1
InChIInChI=1S/C20H27F3N6O/c21-20(22,23)19(1-2-19)25-7-13-3-17(4-13)8-28(9-17)16(30)29-10-18(11-29)5-14(6-18)15-24-12-26-27-15/h12-14,25H,1-11H2,(H,24,26,27)
InChIKeyZLIYOYWHZNKJAI-UHFFFAOYSA-N
MW424.47 g/mol
LogP2.50
Rot. Bonds4

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

[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 169105223) has the molecular formula C20H27F3N6O and a molecular weight of 424.47 g/mol. Its IUPAC name is [6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID169105223
Molecular FormulaC20H27F3N6O
Molecular Weight424.47 g/mol
Exact Mass424.22
IUPAC Name[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(CC(CNC3(C(F)(F)F)CC3)C2)C1)N1CC2(CC(c3ncn[nH]3)C2)C1
InChIInChI=1S/C20H27F3N6O/c21-20(22,23)19(1-2-19)25-7-13-3-17(4-13)8-28(9-17)16(30)29-10-18(11-29)5-14(6-18)15-24-12-26-27-15/h12-14,25H,1-11H2,(H,24,26,27)
InChIKeyZLIYOYWHZNKJAI-UHFFFAOYSA-N
XLogP2.50
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[[3-(trifluoromethyl)oxetan-3-yl]amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084225
1-[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2,2,2-trifluoroethanone
CID 169104216
[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104241
[6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[[1-(trifluoromethyl)cyclopropyl]methylamino]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone
CID 169104267
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-(trifluoromethyl)cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104272
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone
CID 169104316
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[[1-(trifluoromethyl)cyclopropyl]methylamino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104399
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)azetidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104498
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104629
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104664
[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
N-[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 169104733

Frequently Asked Questions

What is the IUPAC name of [6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 169105223) is [6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC2(CC(CNC3(C(F)(F)F)CC3)C2)C1)N1CC2(CC(c3ncn[nH]3)C2)C1.
What is the InChIKey of [6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is ZLIYOYWHZNKJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N6O/c21-20(22,23)19(1-2-19)25-7-13-3-17(4-13)8-28(9-17)16(30)29-10-18(11-29)5-14(6-18)15-24-12-26-27-15/h12-14,25H,1-11H2,(H,24,26,27).
What are the key properties of [6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 424.47 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 169105223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).