4-(Dimethylamino)pyridine → 3-(4-{2-[2-(4-Chloro-phenyl)-5,6-difluoro-benzoimidazol-1-yl]-2-cyclohexyl-acetylamino}-3-fluoro-phenyl)-propionic acid tert-butyl ester
Reaction equation
[C:77]([CH3:78])([CH3:79])([CH3:80])[O:81][C:82]([CH2:83][CH2:84][c:85]1[cH:86][c:87]([F:92])[c:88]([NH2:91])[cH:89][cH:90]1)=[O:93].[CH2:1]([O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]([NH:9][C:12]([CH:13]([CH:14]2[CH2:15][CH2:16][CH2:17][CH2:18][CH2:19]2)[n:20]2[c:21](-[c:31]3[cH:32][cH:33][c:34]([Cl:37])[cH:35][cH:36]3)[n:22][c:23]3[c:24]2[cH:25][c:26]([F:30])[c:27]([F:29])[cH:28]3)=[O:38])[cH:10][cH:11]1)[CH3:39].[CH3:94][N:95]([CH3:96])[c:97]1[cH:98][cH:99][n:100][cH:101][cH:102]1.[Cl:40][c:41]1[cH:42][cH:43][c:44](-[c:45]2[n:46]([CH:47]([CH:48]3[CH2:49][CH2:50][CH2:51][CH2:52][CH2:53]3)[C:54]([NH:55][CH2:56][CH:57]3[CH2:58][CH2:59][CH:60]([C:61]([OH:62])=[O:63])[CH2:64][CH2:65]3)=[O:66])[c:67]3[cH:68][cH:69][c:70]([F:71])[cH:72][c:73]3[n:74]2)[cH:75][cH:76]1>>[C:12]([CH:13]([CH:14]1[CH2:15][CH2:16][CH2:17][CH2:18][CH2:19]1)[n:20]1[c:21](-[c:31]2[cH:32][cH:33][c:34]([Cl:37])[cH:35][cH:36]2)[n:22][c:23]2[c:24]1[cH:25][c:26]([F:30])[c:27]([F:29])[cH:28]2)(=[O:38])[NH:91][c:88]1[c:87]([F:92])[cH:86][c:85]([CH2:84][CH2:83][C:82]([O:81][C:77]([CH3:78])([CH3:79])[CH3:80])=[O:93])[cH:90][cH:89]1Participants
5
Reactant 4
HCID 142844-(Dimethylamino)pyridine
HCID 44198097(-)-trans-4-({2-[2-(4-Chloro-phenyl)-5-fluoro-benzoimidazol-1-yl]-2-cyclohexyl-acetylamino}-methyl)-cyclohexanecarboxylic acid
HCID 66905628Tert-butyl 3-(4-amino-3-fluorophenyl)propanoate
HCID 686454934-{2-[2-(4-Chloro-phenyl)-5,6-difluoro-benzoimidazol-1-yl]-2-cyclohexyl-acetylamino}-benzoic acid ethyl esterProduct 1
Sources & evidence
- ORD record
- ord-6545900425eb4b22bbe88d3df7c831ef
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (7/10)
Reaction notes
Loading…