[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptan-3-yl] 2,2,2-trifluoroacetate

C12H12F6N4O4S — CID 169161144

IUPAC[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptan-3-yl] 2,2,2-trifluoroacetate
SMILESCn1nc(C(F)(F)F)cc1S(=O)(=O)N1CC2(CNC2)C1OC(=O)C(F)(F)F
InChIInChI=1S/C12H12F6N4O4S/c1-21-7(2-6(20-21)11(13,14)15)27(24,25)22-5-10(3-19-4-10)8(22)26-9(23)12(16,17)18/h2,8,19H,3-5H2,1H3
InChIKeyOOCZCENOCQEWSP-UHFFFAOYSA-N
MW422.31 g/mol
LogP0.46
Rot. Bonds3

About [2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptan-3-yl] 2,2,2-trifluoroacetate

[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptan-3-yl] 2,2,2-trifluoroacetate (PubChem CID 169161144) has the molecular formula C12H12F6N4O4S and a molecular weight of 422.31 g/mol. Its IUPAC name is [2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptan-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptan-3-yl] 2,2,2-trifluoroacetate
PubChem CID169161144
Molecular FormulaC12H12F6N4O4S
Molecular Weight422.31 g/mol
Exact Mass422.05
IUPAC Name[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptan-3-yl] 2,2,2-trifluoroacetate
SMILESCn1nc(C(F)(F)F)cc1S(=O)(=O)N1CC2(CNC2)C1OC(=O)C(F)(F)F
InChIInChI=1S/C12H12F6N4O4S/c1-21-7(2-6(20-21)11(13,14)15)27(24,25)22-5-10(3-19-4-10)8(22)26-9(23)12(16,17)18/h2,8,19H,3-5H2,1H3
InChIKeyOOCZCENOCQEWSP-UHFFFAOYSA-N
XLogP0.46
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptan-3-yl] 2,2,2-trifluoroacetate 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 [2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptan-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptan-3-yl] 2,2,2-trifluoroacetate (CID 169161144) is [2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptan-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptan-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptan-3-yl] 2,2,2-trifluoroacetate is Cn1nc(C(F)(F)F)cc1S(=O)(=O)N1CC2(CNC2)C1OC(=O)C(F)(F)F.
What is the InChIKey of [2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptan-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is OOCZCENOCQEWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6N4O4S/c1-21-7(2-6(20-21)11(13,14)15)27(24,25)22-5-10(3-19-4-10)8(22)26-9(23)12(16,17)18/h2,8,19H,3-5H2,1H3.
What are the key properties of [2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptan-3-yl] 2,2,2-trifluoroacetate?
[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptan-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 422.31 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptan-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 169161144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).