Basic information
- Standard SMILES
CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n(Cc2ccc(OC)cc2OC)c2ncnn12- InChIKey
PAQAVGDPJQMHRB-UHFFFAOYSA-N- Molecular formula
- C31H28FN5O3
- Average molar mass
- 537.6 g/mol
- Monoisotopic mass
- 537.21761793
Names & identifiers
- Preferred name
- 4'-{[4-(2,4-Dimethoxybenzyl)-5-oxo-7-propyl-4,5-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl}-3'-fluorobiphenyl-2-carbonitrile
- IUPAC
- 2-[4-[[4-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile
Names & synonyms
SCHEMBL1370375PAQAVGDPJQMHRB-UHFFFAOYSA-N4'-{[4-(2,4-dimethoxybenzyl)-5-oxo-7-propyl-4,5-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl}-3'-fluorobiphenyl-2-carbonitrile
Database identifiers
- PubChem CID
- 67008697
Properties
Computed structural properties
- XLogP
- 5.6
- Topological polar surface area
- 93.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 968
Related reactions
11 records
Compound notes
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