Hydrochloric Acid → HCID 59415756, compound

HRID 1136790Notes

Reaction equation

HRID 1136790 reaction equation
[C:66](=[O:67])([O-:68])[O-:69].[CH2:1]([CH3:2])[NH:3][C:4]([NH:5][c:6]1[cH:7][c:8](-[c:15]2[s:16][cH:17][c:18]([C:20]([F:21])([F:22])[F:23])[n:19]2)[c:9]([B:12]([OH:13])[OH:14])[cH:10][n:11]1)=[O:24].[CH2:25]([NH:26][C:27]([NH:28][c:29]1[cH:30][c:31](-[c:32]2[s:33][cH:34][c:35]([C:36]([F:37])([F:38])[F:39])[n:40]2)[c:41]([B:42]2[O:43][C:44]([CH3:45])([CH3:46])[C:47]([CH3:48])([CH3:49])[O:50]2)[cH:51][n:52]1)=[O:53])[CH3:54].[CH3:80][CH2:81][O:82][C:83]([CH3:84])=[O:85].[ClH:72].[Cs+:70].[Cs+:71].[F:55][c:56]1[c:57]([C:58](=[O:59])[OH:60])[cH:61][c:62]([I:65])[cH:63][cH:64]1.[O:73]1[CH2:74][CH2:75][O:76][CH2:77][CH2:78]1.[OH2:79]>>[CH2:1]([CH3:2])[NH:3][C:4]([NH:5][c:6]1[cH:7][c:8](-[c:15]2[s:16][cH:17][c:18]([C:20]([F:21])([F:22])[F:23])[n:19]2)[c:9](-[c:62]2[cH:61][c:57]([C:58](=[O:59])[OH:60])[c:56]([F:55])[cH:64][cH:63]2)[cH:10][n:11]1)=[O:24]

Participants

10

Reactant 9

HCID 313Hydrochloric AcidHCID 962WaterHCID 8857Ethyl AcetateHCID 19660Carbonate IonHCID 312751,4-DioxaneHCID 104967Cesium cation2×HCID 27789252-Fluoro-5-iodobenzoic acidHCID 592084681-Ethyl-3-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(4-(trifluoromethyl)thiazol-2-yl)pyridin-2-yl)ureaHCID 594161896-(3-Ethylureido)-4-(4-(trifluoromethyl)thiazol-2-yl)pyridin-3-ylboronic acid

Product 1

HCID 59415756HCID 59415756, compound

Sources & evidence

ORD record
ord-23ff36ac412443e9b99b6d544b3a63da
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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