Basic information
- Standard SMILES
COc1c(C)cnc(Cn2cc(C#C[C@@](C)(O)COC(=O)[C@](OC)(c3ccccc3)C(F)(F)F)c3c(Cl)nc(N)nc32)c1C- InChIKey
VRWAQQXXYOIQKK-FQLXRVMXSA-N- Molecular formula
- C30H29ClF3N5O5
- Average molar mass
- 632 g/mol
- Monoisotopic mass
- 631.1809312
Names & identifiers
- Preferred name
- (R)-((R)-4-(2-amino-4-chloro-7-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-hydroxy-2-methylbut-3-ynyl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
- IUPAC
- [(2R)-4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxy-2-methylbut-3-ynyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
Names & synonyms
(R)-((R)-4-(2-amino-4-chloro-7-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-hydroxy-2-methylbut-3-ynyl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoateSCHEMBL312435(R)-((R)-4-(2-amino-4-chloro-7-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-7H-pyrrolo [2,3-d]pyrimidin-5-yl)-2-hydroxy-2-methylbut-3-ynyl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
Database identifiers
- PubChem CID
- 57713830
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 135 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 11
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,070
Related reactions
2 records
Compound notes
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