Acetic Acid → [5-[[3-(2-acetyloxyethoxy)-2-fluoro-5-methoxyphenyl]-[4-[N'-(2,2-dimethylpropoxycarbonyl)carbamimidoyl]anilino]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl cyclohexanecarboxylate
Reaction equation
[CH3:55][CH2:56][N:57]([CH2:58][CH3:59])[CH2:60][CH3:61].[CH3:62][C:63]([OH:64])=[O:65].[CH3:66][N:67]([c:68]1[cH:69][cH:70][n:71][cH:72][cH:73]1)[CH3:74].[Cl:80][CH2:81][Cl:82].[NH2:1][C:2]([c:3]1[cH:4][cH:5][c:6]([NH:9][CH:10]([c:11]2[n:12][c:13]([O:22][CH2:23][O:24][C:25](=[O:26])[CH:27]3[CH2:28][CH2:29][CH2:30][CH2:31][CH2:32]3)[n:14](-[c:16]3[n:17][cH:18][cH:19][cH:20][n:21]3)[n:15]2)[c:33]2[c:34]([F:45])[c:35]([O:41][CH2:42][CH2:43][OH:44])[cH:36][c:37]([O:39][CH3:40])[cH:38]2)[cH:7][cH:8]1)=[N:46][C:47](=[O:48])[O:49][CH2:50][C:51]([CH3:52])([CH3:53])[CH3:54].[O:75]=[CH:76][N:77]([CH3:78])[CH3:79]>>[NH2:1][C:2]([c:3]1[cH:4][cH:5][c:6]([NH:9][CH:10]([c:11]2[n:12][c:13]([O:22][CH2:23][O:24][C:25](=[O:26])[CH:27]3[CH2:28][CH2:29][CH2:30][CH2:31][CH2:32]3)[n:14](-[c:16]3[n:17][cH:18][cH:19][cH:20][n:21]3)[n:15]2)[c:33]2[c:34]([F:45])[c:35]([O:41][CH2:42][CH2:43][O:44][C:63]([CH3:62])=[O:64])[cH:36][c:37]([O:39][CH3:40])[cH:38]2)[cH:7][cH:8]1)=[N:46][C:47](=[O:48])[O:49][CH2:50][C:51]([CH3:52])([CH3:53])[CH3:54]Participants
7
Reactant 6
HCID 176Acetic Acid
HCID 6228Dimethylformamide
HCID 6344Dichloromethane
HCID 8471Triethylamine
HCID 142844-(Dimethylamino)pyridine
HCID 68212832Cyclohexanecarboxylic acid 5-{(4-{amino[2,2-dimethylpropoxycarbonylimino]methyl}phenylamino)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl}-2-pyrimidin-2-yl-2H-[1,2,4]triazol-3-yloxymethyl esterProduct 1
Sources & evidence
- ORD record
- ord-f9cfd40f66bd4a908adaf167fc9fec9d
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (9/10)
Reaction notes
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