Basic information
- Standard SMILES
Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](O)[C@H]4O)n3)c3cc(Cl)cnc32)cc1- InChIKey
QLGDEIQCUBCSIK-HBMCJLEFSA-N- Molecular formula
- C24H23ClFN5O4S
- Average molar mass
- 532 g/mol
Names & identifiers
- Preferred name
- (1R,2S,3S)-3-(2-(5-chloro-1-tosyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-ylamino)cyclohexane-1,2-diol
- IUPAC
- (1R,2S,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexane-1,2-diol
Names & synonyms
SCHEMBL10007125QLGDEIQCUBCSIK-HBMCJLEFSA-N(1R,2S,3S)-3-(2-(5-chloro-1-tosyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-ylamino)cyclohexane-1,2-diol
Database identifiers
- PubChem CID
- 68007372
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 139 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 5
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 860
Related reactions
4 records
Compound notes
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