Chloride → Methyl 2-(4'-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)-2-chloro-2'-fluorobiphenyl-4-yl)propanoate

HRID 2327996Notes

Reaction equation

HRID 2327996 reaction equation
[CH3:59][O:60][CH2:61][CH2:62][O:63][CH3:64].[CH3:66][OH:67].[Cl-:50].[Cl:27][c:28]1[cH:29][c:30]([CH:43]([C:44](=[O:45])[O:46][CH3:47])[CH3:48])[cH:31][cH:32][c:33]1[B:34]1[O:35][C:36]([CH3:37])([CH3:38])[C:39]([CH3:40])([CH3:41])[O:42]1.[F:1][C:2]([F:3])([F:4])[S:5]([O:6][c:7]1[c:8]([F:24])[cH:9][c:10](-[c:13]2[n:14][c:15]([C:21]([NH2:22])=[O:23])[c:16]([CH3:20])[n:17][c:18]2[CH3:19])[cH:11][cH:12]1)(=[O:25])=[O:26].[K+:56].[K+:57].[K+:58].[Li+:49].[OH2:65].[P:51]([O-:52])([O-:53])([O-:54])=[O:55]>>[c:7]1(-[c:33]2[c:28]([Cl:27])[cH:29][c:30]([CH:43]([C:44](=[O:45])[O:46][CH3:47])[CH3:48])[cH:31][cH:32]2)[c:8]([F:24])[cH:9][c:10](-[c:13]2[n:14][c:15]([C:21]([NH2:22])=[O:23])[c:16]([CH3:20])[n:17][c:18]2[CH3:19])[cH:11][cH:12]1

Participants

10

Reactant 9

HCID 312ChlorideHCID 813Potassium Cation3×HCID 887MethanolHCID 962WaterHCID 1061PhosphateHCID 80711,2-DimethoxyethaneHCID 28486Lithium ionHCID 59627648Methyl 2-(3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)propanoateHCID 59627655HCID 59627655, compound

Product 1

HCID 59627723Methyl 2-(4'-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)-2-chloro-2'-fluorobiphenyl-4-yl)propanoate

Sources & evidence

ORD record
ord-9be822c067834eed8a9445fe7c058b05
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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