Acetic Acid → {2-[2-cyclopentyl-1-(4-methanesulfonyl-phenyl)-ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}-acetic acid

반응식

[CH3:30][C:31]([OH:32])=[O:33].[CH:1]1([CH2:6][CH:7]([c:8]2[cH:9][cH:10][c:11]([S:14](=[O:15])(=[O:16])[CH3:17])[cH:12][cH:13]2)[c:18]2[cH:19][c:20]3[c:21]([n:22][cH:23][c:24]([CH2:26][C:27]#[N:28])[cH:25]3)[nH:29]2)[CH2:2][CH2:3][CH2:4][CH2:5]1.[ClH:34]>>[CH:1]1([CH2:6][CH:7]([c:8]2[cH:9][cH:10][c:11]([S:14](=[O:15])(=[O:16])[CH3:17])[cH:12][cH:13]2)[c:18]2[cH:19][c:20]3[c:21]([n:22][cH:23][c:24]([CH2:30][C:31]([OH:32])=[O:33])[cH:25]3)[nH:29]2)[CH2:2][CH2:3][CH2:4][CH2:5]1

참가 물질

반응물 3

HCID 176Acetic Acid

HCID 313Hydrochloric Acid

HCID 53251082{2-[2-cyclopentyl-1-(4-methanesulfonyl-phenyl)-ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}-acetonitrile

생성물 1

HCID 67229455{2-[2-cyclopentyl-1-(4-methanesulfonyl-phenyl)-ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}-acetic acid

출처 및 근거

ORD 기록: ord-dc400f0987be4c1bafd8541c2d3689df
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D

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