Basic information
- Standard SMILES
CC#CCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)O[C@@H]4CCC(F)(F)[C@@H]43)c2)cn1- InChIKey
QRNNOTHAKAAJBC-ZWCUEREDSA-N- Molecular formula
- C23H22F3N5O3
- Average molar mass
- 473.4 g/mol
Names & identifiers
- Preferred name
- 5-But-2-ynyloxy-pyrazine-2-carboxylic acid [3-((4S,4aR,7aR)-2-amino-5,5-difluoro-4-methyl-4,4a,5,6,7,7a-hexahydro-cyclopenta[e][1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide
- IUPAC
- N-[3-[(4S,4aR,7aR)-2-amino-5,5-difluoro-4-methyl-4a,6,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide
Names & synonyms
5-But-2-ynyloxy-pyrazine-2-carboxylic acid [3-((4S,4aR,7aR)-2-amino-5,5-difluoro-4-methyl-4,4a,5,6,7,7a-hexahydro-cyclopenta[e][1,3]oxazin-4-yl)-4-fluoro-phenyl]-amideSCHEMBL16709926
Database identifiers
- PubChem CID
- 72706009
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 5
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 874
Related reactions
1 records
Compound notes
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