Hexafluorophosphate → 3-(4-{2-[2-(4-Chloro-phenyl)-5,6-difluoro-benzoimidazol-1-yl]-2-cyclohexyl-acetylamino}-phenyl)-propionic acid ethyl ester

HRID 662498Notes

Reaction equation

HRID 662498 reaction equation
[CH2:115]([N:116]([CH:117]([CH3:118])[CH3:119])[CH:120]([CH3:121])[CH3:122])[CH3:123].[CH2:1]([O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]([NH:11][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:9][cH:10]1)[CH3:39].[CH2:77]([CH3:78])[O:79][C:80]([CH2:81][CH2:82][c:83]1[cH:84][cH:85][c:86]([NH2:87])[cH:88][cH:89]1)=[O:90].[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.[P-:91]([F:92])([F:93])([F:94])([F:95])([F:96])[F:97].[n:98]1([O:99][C:100]([N:101]([CH3:102])[CH3:103])=[N+:104]([CH3:105])[CH3:106])[c:107]2[n:108][cH:109][cH:110][cH:111][c:112]2[n:113][n:114]1>>[c:5]1([CH2:82][CH2:81][C:80]([O:79][CH2:77][CH3:78])=[O:90])[cH:6][cH:7][c:8]([NH:11][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:9][cH:10]1

Participants

7

Reactant 6

HCID 9886HexafluorophosphateHCID 81531DiisopropylethylamineHCID 4641409(Dimethylamino)-N,N-dimethyl(3H-(1,2,3)triazolo(4,5-b)pyridin-3-yloxy)methaniminiumHCID 10442595Ethyl 3-(4-aminophenyl)propanoateHCID 44198097(-)-trans-4-({2-[2-(4-Chloro-phenyl)-5-fluoro-benzoimidazol-1-yl]-2-cyclohexyl-acetylamino}-methyl)-cyclohexanecarboxylic acidHCID 686454934-{2-[2-(4-Chloro-phenyl)-5,6-difluoro-benzoimidazol-1-yl]-2-cyclohexyl-acetylamino}-benzoic acid ethyl ester

Product 1

HCID 686455533-(4-{2-[2-(4-Chloro-phenyl)-5,6-difluoro-benzoimidazol-1-yl]-2-cyclohexyl-acetylamino}-phenyl)-propionic acid ethyl ester

Sources & evidence

ORD record
ord-7b1a3247fe2a4b1c8b7775114702f242
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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