(S)-((R)-1-(4-(3-fluoro-4-(7-methoxyquinolin-4-yloxy)phenylcarbamoyl)-5-methyl-3-oxo-2-phenyl-2,3-dihydropyrazol-1-yl)propan-2-yl)2-aminopropanoate 4-methylbenzenesulfonate
Basic information
- Standard SMILES
COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C[C@@H](C)OC(=O)[C@H](C)N)n(-c5ccccc5)c4=O)cc3F)ccnc2c1.Cc1ccc(S(=O)(=O)O)cc1- InChIKey
VAKDKIYFENGCMF-FDOHDBATSA-N- Molecular formula
- C40H40FN5O9S
- Average molar mass
- 785.8 g/mol
- Monoisotopic mass
- 785.25307721
Names & identifiers
- Preferred name
- (S)-((R)-1-(4-(3-fluoro-4-(7-methoxyquinolin-4-yloxy)phenylcarbamoyl)-5-methyl-3-oxo-2-phenyl-2,3-dihydropyrazol-1-yl)propan-2-yl)2-aminopropanoate 4-methylbenzenesulfonate
- IUPAC
- [(2R)-1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate;4-methylbenzenesulfonic acid
Names & synonyms
SCHEMBL17727669VAKDKIYFENGCMF-FDOHDBATSA-N(S)-((R)-1-(4-(3-fluoro-4-(7-methoxyquinolin-4-yloxy)phenylcarbamoyl)-5-methyl-3-oxo-2-phenyl-2,3-dihydropyrazol-1-yl)propan-2-yl)2-aminopropanoate 4-methylbenzenesulfonate
Database identifiers
- PubChem CID
- 86645593
Properties
Computed structural properties
- Topological polar surface area
- 199 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 12
- Heavy atoms
- 56
- Formal charge
- 0
- Complexity
- 1,310
Related reactions
1 records
Compound notes
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