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Basic information
- Standard SMILES
COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CCC(NCC(F)(F)F)CC2- InChIKey
XAKBWKVWLPUWFO-GSUMWCEYSA-N- Molecular formula
- C26H30ClF3N6O2
- Average molar mass
- 551 g/mol
- Monoisotopic mass
- 550.2070864
Names & identifiers
- Preferred name
- (1s,2s,3r,4r)-3-{5-Chloro-2-[1-methoxy-7-(2,2,2-trifluoro-ethylamino)-6,7,8,9-tetrahydro-5h-benzocyclohepten-2-ylamino]-pyrimidin-4-ylamino}-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid amide
- IUPAC
- (1S,2S,3R,4R)-3-[[5-chloro-2-[[4-methoxy-7-(2,2,2-trifluoroethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
Names & synonyms
(1s,2s,3r,4r)-3-{5-chloro-2-[1-methoxy-7-(2,2,2-trifluoro-ethylamino)-6,7,8,9-tetrahydro-5h-benzocyclohepten-2-ylamino]-pyrimidin-4-ylamino}-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid amideSCHEMBL2062681
Database identifiers
- PubChem CID
- 67264656
Properties
Computed structural propertiesFilling in
- XLogP
- 5.1
- Topological polar surface area
- 114 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 8
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 865
Related reactions
2 records
Compound notes
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