Hydrochloric Acid → 1-[4-(4-Chloro-3-trifluoromethoxy-phenyl)-piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-pyrazolo[3,4-b]pyridin-1-yl]ethanone

HRID 172825Notes

Reaction equation

HRID 172825 reaction equation
[CH:63]([N:64]([CH2:65][CH3:66])[CH:67]([CH3:68])[CH3:69])([CH3:70])[CH3:71].[Cl:45][c:46]1[c:47]([O:58][C:59]([F:60])([F:61])[F:62])[cH:48][c:49]([N:52]2[CH2:53][CH2:54][NH:55][CH2:56][CH2:57]2)[cH:50][cH:51]1.[ClH:43].[ClH:44].[O:72]=[CH:73][N:74]([CH3:75])[CH3:76].[P-:19]([F:20])([F:21])([F:22])([F:23])([F:24])[F:25].[n:26]1([O:27][C:28]([N:29]([CH3:30])[CH3:31])=[N+:32]([CH3:33])[CH3:34])[c:35]2[cH:36][cH:37][cH:38][cH:39][c:40]2[n:41][n:42]1.[nH:1]1[c:2](-[c:6]2[n:7][n:8]([CH2:15][C:16](=[O:17])[OH:18])[c:9]3[n:10][cH:11][cH:12][cH:13][c:14]23)[n:3][cH:4][cH:5]1>>[nH:1]1[c:2](-[c:6]2[n:7][n:8]([CH2:15][C:16](=[O:18])[N:55]3[CH2:54][CH2:53][N:52]([c:49]4[cH:48][c:47]([O:58][C:59]([F:60])([F:61])[F:62])[c:46]([Cl:45])[cH:51][cH:50]4)[CH2:57][CH2:56]3)[c:9]3[n:10][cH:11][cH:12][cH:13][c:14]23)[n:3][cH:4][cH:5]1

Participants

8

Reactant 7

HCID 313Hydrochloric Acid2×HCID 6228DimethylformamideHCID 9886HexafluorophosphateHCID 81531DiisopropylethylamineHCID 130500O-benzotriazol-1-yl-tetramethyluroniumHCID 592426861-(4-Chloro-3-trifluoromethoxyphenyl)piperazineHCID 1361746462-(3-(1H-imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl)acetic acid

Product 1

HCID 1358822561-[4-(4-Chloro-3-trifluoromethoxy-phenyl)-piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-pyrazolo[3,4-b]pyridin-1-yl]ethanone

Sources & evidence

ORD record
ord-b559d0b4b0284b1b93a9c9a2337055f1
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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