Ammonia → (+/-)-5-{6-[(Acetyl-pyrrolidin-3-yl-amino)-methyl]-pyrimidin-4-yloxy}-indole-1-carboxylic acid (3-trifluoromethyl-phenyl)-amide

HRID 119900Notes

Reaction equation

HRID 119900 reaction equation
[C:1]([O:2][C:3](=[O:4])[N:8]1[CH2:9][CH:10]([N:13]([CH2:14][c:15]2[n:16][cH:17][n:18][c:19]([O:21][c:22]3[cH:23][c:24]4[cH:25][cH:26][n:27]([C:31]([NH:32][c:33]5[cH:34][c:35]([C:39]([F:40])([F:41])[F:42])[cH:36][cH:37][cH:38]5)=[O:43])[c:28]4[cH:29][cH:30]3)[cH:20]2)[C:44]([CH3:45])=[O:46])[CH2:11][CH2:12]1)([CH3:5])([CH3:6])[CH3:7].[CH3:58][OH:59].[Cl:47][CH2:48][Cl:49].[Cl:60][CH2:61][Cl:62].[F:50][C:51]([F:52])([F:53])[C:54]([OH:55])=[O:56].[NH3:57]>>[NH:8]1[CH2:9][CH:10]([N:13]([CH2:14][c:15]2[n:16][cH:17][n:18][c:19]([O:21][c:22]3[cH:23][c:24]4[cH:25][cH:26][n:27]([C:31]([NH:32][c:33]5[cH:34][c:35]([C:39]([F:40])([F:41])[F:42])[cH:36][cH:37][cH:38]5)=[O:43])[c:28]4[cH:29][cH:30]3)[cH:20]2)[C:44]([CH3:45])=[O:46])[CH2:11][CH2:12]1

Participants

6

Reactant 5

HCID 222AmmoniaHCID 887MethanolHCID 6344Dichloromethane2×HCID 6422Trifluoroacetic acidHCID 59394656(+/-)-3-(Acetyl-{6-[1-(3-trifluoromethyl-phenylcarbamoyl)-1H-indol-5-yloxy]-pyrimidin-4-ylmethyl}-amino)-pyrrolidine-1-carboxylic acid tert-butyl ester

Product 1

HCID 59394774(+/-)-5-{6-[(Acetyl-pyrrolidin-3-yl-amino)-methyl]-pyrimidin-4-yloxy}-indole-1-carboxylic acid (3-trifluoromethyl-phenyl)-amide

Sources & evidence

ORD record
ord-76d5c00d551c4b0a8b479ca778441b0c
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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