Basic information
- Standard SMILES
CC#CC(=O)Nc1cnc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1- InChIKey
HPIMRCZSRFWHDE-UHFFFAOYSA-N- Molecular formula
- C19H12BrN5O
- Average molar mass
- 406.2 g/mol
- Monoisotopic mass
- 405.02252
Names & identifiers
- Preferred name
- But-2-ynoic acid [5-(3-bromo-phenylamino)-6-cyano-[1,8]naphthyridin-3-yl]-amide
- IUPAC
- N-[5-(3-bromoanilino)-6-cyano-1,8-naphthyridin-3-yl]but-2-ynamide
Names & synonyms
CHEMBL31745HPIMRCZSRFWHDE-UHFFFAOYSA-NBDBM50141151PD127851But-2-ynoic Acid [5-(3-bromo-phenylamino)-6-cyano-[1,8]-naphthyridin-3-yl]-amideBut-2-ynoic acid [5-(3-bromo-phenylamino)-6-cyano-[1,8]naphthyridin-3-yl]-amideBut-2-ynoic acid [5-(3-bromo-phenylamino)-6-cyano-[1.8]-naphthyridin-3-yl]-amide
Database identifiers
- PubChem CID
- 15550658
- ChEMBL
CHEMBL31745
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 90.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 632
Related reactions
2 records
Compound notes
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