Chloride → Methyl 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)-2-fluorophenyl]-3-chlorophenyl]acetate

HRID 163964Notes

Reaction equation

HRID 163964 reaction equation
[CH3:58][O:59][CH2:60][CH2:61][O:62][CH3:63].[CH3:64][OH:65].[Cl-:57].[Cl:27][c:28]1[cH:29][c:30]([CH2:43][C:44](=[O:45])[O:46][CH3:47])[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+:53].[K+:54].[K+:55].[Li+:56].[OH2:66].[P:48]([O-:49])([O-:50])([O-:51])=[O:52]>>[c:7]1(-[c:33]2[c:28]([Cl:27])[cH:29][c:30]([CH2:43][C:44](=[O:45])[O:46][CH3:47])[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 58464478Benzeneacetic acid, 3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, methyl esterHCID 59627655HCID 59627655, compound

Product 1

HCID 59627722Methyl 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)-2-fluorophenyl]-3-chlorophenyl]acetate

Sources & evidence

ORD record
ord-93ff4bacd5524a9d8771f356684dbc30
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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