Water → 2-(4-{2-[2-(4-Chloro-phenyl)-2,4,5,6,7,8-hexahydro-cycloheptapyrazol-3-yl]-2-cyclohexyl-acetylamino}-3-fluoro-phenoxy)-2-methyl-propionic acid ethyl ester

HRID 1147016Notes

Reaction equation

HRID 1147016 reaction equation
[C:46]([O:47][CH3:48])([CH3:49])([CH3:50])[CH3:51].[CH2:28]([CH3:29])[O:30][C:31]([C:32]([CH3:33])([CH3:34])[O:35][c:36]1[cH:37][c:38]([F:43])[c:39]([NH2:42])[cH:40][cH:41]1)=[O:44].[CH3:56][N:57]([c:58]1[cH:59][cH:60][n:61][cH:62][cH:63]1)[CH3:64].[Cl:1][c:2]1[cH:3][cH:4][c:5](-[n:8]2[n:9][c:10]3[c:11]([c:12]2[CH:13]([C:14](=[O:15])[OH:16])[CH:17]2[CH2:18][CH2:19][CH2:20][CH2:21][CH2:22]2)[CH2:23][CH2:24][CH2:25][CH2:26][CH2:27]3)[cH:6][cH:7]1.[Cl:65][CH2:66][Cl:67].[OH2:45].[S:52]([Cl:53])([Cl:54])=[O:55]>>[Cl:1][c:2]1[cH:3][cH:4][c:5](-[n:8]2[n:9][c:10]3[c:11]([c:12]2[CH:13]([C:14](=[O:15])[NH:42][c:39]2[c:38]([F:43])[cH:37][c:36]([O:35][C:32]([C:31]([O:30][CH2:28][CH3:29])=[O:44])([CH3:33])[CH3:34])[cH:41][cH:40]2)[CH:17]2[CH2:18][CH2:19][CH2:20][CH2:21][CH2:22]2)[CH2:23][CH2:24][CH2:25][CH2:26][CH2:27]3)[cH:6][cH:7]1

Participants

8

Reactant 7

HCID 962WaterHCID 6344DichloromethaneHCID 142844-(Dimethylamino)pyridineHCID 15413tert-Butyl methyl etherHCID 24386Thionyl ChlorideHCID 671309762-(4-Amino-3-fluoro-phenoxy)-2-methyl-propionic acid ethyl esterHCID 67387113[2-(4-Chloro-phenyl)-2,4,5,6,7,8-hexahydro-cycloheptapyrazol-3-yl]-cyclohexyl-acetic acid

Product 1

HCID 533903502-(4-{2-[2-(4-Chloro-phenyl)-2,4,5,6,7,8-hexahydro-cycloheptapyrazol-3-yl]-2-cyclohexyl-acetylamino}-3-fluoro-phenoxy)-2-methyl-propionic acid ethyl ester

Sources & evidence

ORD record
ord-f004b41624ce4688bf2940bc4e82d6a9
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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