6-(2-azaspiro[3.3]heptan-6-ylmethyl)-2-(trifluoromethyl)imidazo[1,2-a]pyrazine;4-methylbenzenesulfonic acid

C21H23F3N4O3S — CID 170785116

IUPAC6-(2-azaspiro[3.3]heptan-6-ylmethyl)-2-(trifluoromethyl)imidazo[1,2-a]pyrazine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.FC(F)(F)c1cn2cc(CC3CC4(CNC4)C3)ncc2n1
InChIInChI=1S/C14H15F3N4.C7H8O3S/c15-14(16,17)11-6-21-5-10(19-4-12(21)20-11)1-9-2-13(3-9)7-18-8-13;1-6-2-4-7(5-3-6)11(8,9)10/h4-6,9,18H,1-3,7-8H2;2-5H,1H3,(H,8,9,10)
InChIKeyHRFBVLPVQBOPHP-UHFFFAOYSA-N
MW468.50 g/mol
LogP3.53
Rot. Bonds3

About 6-(2-azaspiro[3.3]heptan-6-ylmethyl)-2-(trifluoromethyl)imidazo[1,2-a]pyrazine;4-methylbenzenesulfonic acid

6-(2-azaspiro[3.3]heptan-6-ylmethyl)-2-(trifluoromethyl)imidazo[1,2-a]pyrazine;4-methylbenzenesulfonic acid (PubChem CID 170785116) has the molecular formula C21H23F3N4O3S and a molecular weight of 468.50 g/mol. Its IUPAC name is 6-(2-azaspiro[3.3]heptan-6-ylmethyl)-2-(trifluoromethyl)imidazo[1,2-a]pyrazine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name6-(2-azaspiro[3.3]heptan-6-ylmethyl)-2-(trifluoromethyl)imidazo[1,2-a]pyrazine;4-methylbenzenesulfonic acid
PubChem CID170785116
Molecular FormulaC21H23F3N4O3S
Molecular Weight468.50 g/mol
Exact Mass468.14
IUPAC Name6-(2-azaspiro[3.3]heptan-6-ylmethyl)-2-(trifluoromethyl)imidazo[1,2-a]pyrazine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.FC(F)(F)c1cn2cc(CC3CC4(CNC4)C3)ncc2n1
InChIInChI=1S/C14H15F3N4.C7H8O3S/c15-14(16,17)11-6-21-5-10(19-4-12(21)20-11)1-9-2-13(3-9)7-18-8-13;1-6-2-4-7(5-3-6)11(8,9)10/h4-6,9,18H,1-3,7-8H2;2-5H,1H3,(H,8,9,10)
InChIKeyHRFBVLPVQBOPHP-UHFFFAOYSA-N
XLogP3.53
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 6-(2-azaspiro[3.3]heptan-6-ylmethyl)-2-(trifluoromethyl)imidazo[1,2-a]pyrazine;4-methylbenzenesulfonic acid 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-(2-azaspiro[3.3]heptan-6-ylmethyl)-2-(trifluoromethyl)imidazo[1,2-a]pyrazine;4-methylbenzenesulfonic acid?
The IUPAC name of 6-(2-azaspiro[3.3]heptan-6-ylmethyl)-2-(trifluoromethyl)imidazo[1,2-a]pyrazine;4-methylbenzenesulfonic acid (CID 170785116) is 6-(2-azaspiro[3.3]heptan-6-ylmethyl)-2-(trifluoromethyl)imidazo[1,2-a]pyrazine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 6-(2-azaspiro[3.3]heptan-6-ylmethyl)-2-(trifluoromethyl)imidazo[1,2-a]pyrazine;4-methylbenzenesulfonic acid?
The canonical SMILES for 6-(2-azaspiro[3.3]heptan-6-ylmethyl)-2-(trifluoromethyl)imidazo[1,2-a]pyrazine;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.FC(F)(F)c1cn2cc(CC3CC4(CNC4)C3)ncc2n1.
What is the InChIKey of 6-(2-azaspiro[3.3]heptan-6-ylmethyl)-2-(trifluoromethyl)imidazo[1,2-a]pyrazine;4-methylbenzenesulfonic acid?
The InChIKey is HRFBVLPVQBOPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4.C7H8O3S/c15-14(16,17)11-6-21-5-10(19-4-12(21)20-11)1-9-2-13(3-9)7-18-8-13;1-6-2-4-7(5-3-6)11(8,9)10/h4-6,9,18H,1-3,7-8H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 6-(2-azaspiro[3.3]heptan-6-ylmethyl)-2-(trifluoromethyl)imidazo[1,2-a]pyrazine;4-methylbenzenesulfonic acid?
6-(2-azaspiro[3.3]heptan-6-ylmethyl)-2-(trifluoromethyl)imidazo[1,2-a]pyrazine;4-methylbenzenesulfonic acid has a molecular weight of 468.50 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-azaspiro[3.3]heptan-6-ylmethyl)-2-(trifluoromethyl)imidazo[1,2-a]pyrazine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 170785116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).