Hydrochloric Acid → 2-(1-(2-Fluoro-4-(6-(3-(3-(trifluoromethyl)phenyl)ureido)pyridin-3-yl)phenyl)cyclobutoxy)acetic acid

HRID 1238891Notes

Reaction equation

HRID 1238891 reaction equation
[Br:30][c:31]1[cH:32][c:33]([F:46])[c:34]([C:37]2([O:41][CH2:42][C:43](=[O:44])[OH:45])[CH2:38][CH2:39][CH2:40]2)[cH:35][cH:36]1.[CH3:1][C:2]1([CH3:3])[C:4]([CH3:5])([CH3:6])[O:7][B:8]([c:9]2[cH:10][cH:11][c:12]([NH:15][C:16](=[O:17])[NH:18][c:19]3[cH:20][c:21]([C:25]([F:26])([F:27])[F:28])[cH:22][cH:23][cH:24]3)[n:13][cH:14]2)[O:29]1.[CH3:57][CH2:58][OH:59].[CH3:60][N:61]([CH3:62])[C:63](=[O:64])[CH3:65].[ClH:55].[K+:52].[K+:53].[K+:54].[OH2:56].[P:47]([O-:48])([O-:49])([O-:50])=[O:51]>>[c:9]1(-[c:31]2[cH:32][c:33]([F:46])[c:34]([C:37]3([O:41][CH2:42][C:43](=[O:44])[OH:45])[CH2:38][CH2:39][CH2:40]3)[cH:35][cH:36]2)[cH:10][cH:11][c:12]([NH:15][C:16](=[O:17])[NH:18][c:19]2[cH:20][c:21]([C:25]([F:26])([F:27])[F:28])[cH:22][cH:23][cH:24]2)[n:13][cH:14]1

Participants

9

Reactant 8

HCID 313Hydrochloric AcidHCID 702EthanolHCID 813Potassium Cation3×HCID 962WaterHCID 1061PhosphateHCID 31374DimethylacetamideHCID 592321581-(5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)-3-(3-(trifluoromethyl)phenyl)ureaHCID 687205752-(1-(4-Bromo-2-fluorophenyl)cyclobutoxy)acetic acid

Product 1

HCID 251062362-(1-(2-Fluoro-4-(6-(3-(3-(trifluoromethyl)phenyl)ureido)pyridin-3-yl)phenyl)cyclobutoxy)acetic acid

Sources & evidence

ORD record
ord-d0f126f940b8471a913e5c712b387056
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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