Chem
J-GLOBAL ID：201407073465456202   Nikkaji number：J3.324.117H

VX-787

(2S)-2α-[[5-フルオロ-2-(3-フルオロ-7H-ピロロ[2,3-b]ピリジン-5-イル)-4-ピリミジニル]アミノ]ビシクロ[2.2.2]オクタン-3β-カルボン酸
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C20H19F2N5O2
Molecular formula furigana： C20-H19-F2-N5-O2
Molecular weight： 399.402
InChI： InChI=1S/C20H19F2N5O2/c21-13-7-25-18-12(13)5-11(6-23-18)17-24-8-14(22)19(27-17)26-16-10-3-1-9(2-4-10)15(16)20(28)29/h5-10,15-16H,1-4H2,(H,23,25)(H,28,29)(H,24,26,27)/t9?,10?,15-,16-/m0/s1
InChI key： XHRSGJTVASLKEQ-SBBZOCNPSA-N
SMILES： OC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)c1c[nH]c2ncc(F)c2c1
Systematic name  (3)：
  • (2S)-2α-[[5-フルオロ-2-(3-フルオロ-7H-ピロロ[2,3-b]ピリジン-5-イル)-4-ピリミジニル]アミノ]ビシクロ[2.2.2]オクタン-3β-カルボン酸
  • (2S,3S)-3-[(5-フルオロ-2-{3-フルオロ-7H-ピロロ[2,3-b]ピリジン-5-イル}ピリミジン-4-イル)アミノ]ビシクロ[2.2.2]オクタン-2-カルボン酸
  • (2S,3S)-3-[(5-fluoro-2-{3-fluoro-7H-pyrrolo[2,3-b]pyridin-5-yl}pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
Other name (2)：
  • (2S)-2α-[[5-Fluoro-2-(3-fluoro-7H-pyrrolo[2,3-b]pyridine-5-yl)-4-pyrimidinyl]amino]bicyclo[2.2.2]octane-3β-carboxylic acid
  • VX-787
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