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

C25H29F3N6O3S — CID 169104255

IUPAC[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethylsulfonyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(CC(Cc3ccc(S(=O)(=O)C(F)(F)F)cn3)C2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C25H29F3N6O3S/c26-25(27,28)38(36,37)19-4-3-18(29-10-19)5-15-6-23(7-15)11-33(12-23)22(35)34-13-24(14-34)8-17(9-24)21-30-20(31-32-21)16-1-2-16/h3-4,10,15-17H,1-2,5-9,11-14H2,(H,30,31,32)
InChIKeyGAVJGENULFFJSL-UHFFFAOYSA-N
MW550.61 g/mol
LogP3.62
Rot. Bonds5

About [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethylsulfonyl)-2-pyridinyl]methyl]-2-azaspiro[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-(trifluoromethylsulfonyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 169104255) has the molecular formula C25H29F3N6O3S and a molecular weight of 550.61 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-(trifluoromethylsulfonyl)-2-pyridinyl]methyl]-2-azaspiro[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-(trifluoromethylsulfonyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID169104255
Molecular FormulaC25H29F3N6O3S
Molecular Weight550.61 g/mol
Exact Mass550.20
IUPAC Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethylsulfonyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(CC(Cc3ccc(S(=O)(=O)C(F)(F)F)cn3)C2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C25H29F3N6O3S/c26-25(27,28)38(36,37)19-4-3-18(29-10-19)5-15-6-23(7-15)11-33(12-23)22(35)34-13-24(14-34)8-17(9-24)21-30-20(31-32-21)16-1-2-16/h3-4,10,15-17H,1-2,5-9,11-14H2,(H,30,31,32)
InChIKeyGAVJGENULFFJSL-UHFFFAOYSA-N
XLogP3.62
TPSA112.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.61
LogP ≤ 53.62
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-(trifluoromethylsulfonyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(trifluoromethylsulfonyl)-2-pyridinyl]methyl]-2-azaspiro[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-(trifluoromethylsulfonyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 169104255) is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethylsulfonyl)-2-pyridinyl]methyl]-2-azaspiro[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-(trifluoromethylsulfonyl)-2-pyridinyl]methyl]-2-azaspiro[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-(trifluoromethylsulfonyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC2(CC(Cc3ccc(S(=O)(=O)C(F)(F)F)cn3)C2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)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-[[5-(trifluoromethylsulfonyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is GAVJGENULFFJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O3S/c26-25(27,28)38(36,37)19-4-3-18(29-10-19)5-15-6-23(7-15)11-33(12-23)22(35)34-13-24(14-34)8-17(9-24)21-30-20(31-32-21)16-1-2-16/h3-4,10,15-17H,1-2,5-9,11-14H2,(H,30,31,32).
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-(trifluoromethylsulfonyl)-2-pyridinyl]methyl]-2-azaspiro[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-(trifluoromethylsulfonyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 550.61 g/mol, XLogP of 3.62, 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-(trifluoromethylsulfonyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 169104255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).