3-Bromobenzoic acid → 3-{4-[5-(3-tert-Butyl-phenylcarbamoyl)-pyridin-2-yl]-piperazin-1-yl}-benzoic acid

HRID 157561Notes

Reaction equation

HRID 157561 reaction equation
[Br:26][c:27]1[cH:28][c:29]([C:30](=[O:31])[OH:32])[cH:33][cH:34][cH:35]1.[C:1]([CH3:2])([CH3:3])([CH3:4])[c:5]1[cH:6][c:7]([NH:11][C:12]([c:13]2[cH:14][n:15][c:16]([N:19]3[CH2:20][CH2:21][NH:22][CH2:23][CH2:24]3)[cH:17][cH:18]2)=[O:25])[cH:8][cH:9][cH:10]1.[C:36]([c:37]1[cH:38][c:39]([NH:40][C:41]([c:42]2[cH:43][cH:44][c:45]([N:46]3[CH2:47][CH2:48][N:49]([c:50]4[cH:51][cH:52][c:53]([C:54]([OH:55])=[O:56])[cH:57][cH:58]4)[CH2:59][CH2:60]3)[c:61]([F:62])[cH:63]2)=[O:64])[cH:65][cH:66][cH:67]1)([CH3:68])([CH3:69])[CH3:70]>>[C:1]([CH3:2])([CH3:3])([CH3:4])[c:5]1[cH:6][c:7]([NH:11][C:12]([c:13]2[cH:14][n:15][c:16]([N:19]3[CH2:20][CH2:21][N:22]([c:27]4[cH:28][c:29]([C:30](=[O:31])[OH:32])[cH:33][cH:34][cH:35]4)[CH2:23][CH2:24]3)[cH:17][cH:18]2)=[O:25])[cH:8][cH:9][cH:10]1

Participants

4

Reactant 3

HCID 114563-Bromobenzoic acidHCID 59318114N-(3-tert-Butyl-phenyl)-6-piperazin-1-yl-nicotinamideHCID 593181934-{4-[4-(3-tert-Butyl-phenylcarbamoyl)-2-fluoro-phenyl]-piperazin-1-yl}-benzoic acid

Product 1

HCID 593180543-{4-[5-(3-tert-Butyl-phenylcarbamoyl)-pyridin-2-yl]-piperazin-1-yl}-benzoic acid

Sources & evidence

ORD record
ord-e6d5c6d7230741ebb66f2c80b2f1786c
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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