Basic information
- Standard SMILES
CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc4)nc23)cc1- InChIKey
RSWFIHZBGFTNAE-UHFFFAOYSA-N- Molecular formula
- C23H15F9N4O5S2
- Average molar mass
- 662.5 g/mol
- Monoisotopic mass
- 662.0340154
Names & identifiers
- Preferred name
- 1,1,2,2,3,3,4,4,4-Nonafluoro-butane-1-sulfonic acid 4-[8-(4-methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-ylamino]-phenyl ester
- IUPAC
- [4-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
Names & synonyms
1,1,2,2,3,3,4,4,4-Nonafluoro-butane-1-sulfonic acid 4-[8-(4-methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-ylamino]-phenyl esterSCHEMBL3768968CHEMBL3642283BDBM99547US8501936, 45
Database identifiers
- PubChem CID
- 86648353
- ChEMBL
CHEMBL3642283
Properties
Computed structural properties
- XLogP
- 6.3
- Topological polar surface area
- 136 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 9
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 1,190
Related reactions
3 records
Compound notes
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