4-Bromo-2-methylbenzoic acid → 2-methyl-4-{4-[5-(1-ethyl-1H-indol-6-ylcarbamoyl)-pyridin-2-yl]-piperazin-1-yl}-benzoic acid

HRID 166867Notes

Reaction equation

HRID 166867 reaction equation
[Br:27][c:28]1[cH:29][c:30]([CH3:37])[c:31]([C:32](=[O:33])[OH:34])[cH:35][cH:36]1.[C:38]([c:39]1[cH:40][c:41]([NH:42][C:43]([c:44]2[cH:45][cH:46][c:47]([N:48]3[CH2:49][CH2:50][N:51]([c:52]4[cH:53][cH:54][c:55]([C:56]([OH:57])=[O:58])[cH:59][cH:60]4)[CH2:61][CH2:62]3)[c:63]([F:64])[cH:65]2)=[O:66])[cH:67][cH:68][cH:69]1)([CH3:70])([CH3:71])[CH3:72].[CH2:1]([CH3:2])[n:3]1[cH:4][cH:5][c:6]2[cH:7][cH:8][c:9]([NH:12][C:13]([c:14]3[cH:15][n:16][c:17]([N:20]4[CH2:21][CH2:22][NH:23][CH2:24][CH2:25]4)[cH:18][cH:19]3)=[O:26])[cH:10][c:11]12>>[CH2:1]([CH3:2])[n:3]1[cH:4][cH:5][c:6]2[cH:7][cH:8][c:9]([NH:12][C:13]([c:14]3[cH:15][n:16][c:17]([N:20]4[CH2:21][CH2:22][N:23]([c:28]5[cH:29][c:30]([CH3:37])[c:31]([C:32](=[O:33])[OH:34])[cH:35][cH:36]5)[CH2:24][CH2:25]4)[cH:18][cH:19]3)=[O:26])[cH:10][c:11]12

Participants

4

Reactant 3

HCID 995704-Bromo-2-methylbenzoic acidHCID 593181934-{4-[4-(3-tert-Butyl-phenylcarbamoyl)-2-fluoro-phenyl]-piperazin-1-yl}-benzoic acidHCID 67355710N-(1-ethyl-1H-indol-6-yl)-6-piperazin-1-yl-nicotinamide

Product 1

HCID 462026462-methyl-4-{4-[5-(1-ethyl-1H-indol-6-ylcarbamoyl)-pyridin-2-yl]-piperazin-1-yl}-benzoic acid

Sources & evidence

ORD record
ord-23ebfb24ecd4447fb6955ba75a428754
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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