Basic information
- Standard SMILES
CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n(C2CCC(OC(C)C(=O)OCC)CC2)c2ncnn12- InChIKey
BEXAZEFXEFVJBX-UHFFFAOYSA-N- Molecular formula
- C33H36FN5O4
- Average molar mass
- 585.7 g/mol
- Monoisotopic mass
- 585.27513281
Names & identifiers
- Preferred name
- ethyl 2-[(trans-4-{6-[(2'-cyano-3-fluorobiphenyl-4-yl)methyl]-5-oxo-7-propyl[1,2,4]triazolo[1,5-a]pyrimidin-4(5H)-yl}cyclohexyl)oxy]propanoate
- IUPAC
- ethyl 2-[4-[6-[[4-(2-cyanophenyl)-2-fluorophenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclohexyl]oxypropanoate
Names & synonyms
SCHEMBL1372134SCHEMBL1372138BEXAZEFXEFVJBX-JPXAUXMNSA-Nethyl 2-[(trans-4-{6-[(2'-cyano-3-fluorobiphenyl-4-yl)methyl]-5-oxo-7-propyl[1,2,4]triazolo[1,5-a]pyrimidin-4(5H)-yl}cyclohexyl)oxy]propanoate
Database identifiers
- PubChem CID
- 67009358
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 11
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 1,070
Related reactions
2 records
Compound notes
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