Hydrochloric Acid → 2-(4-fluorophenyl)-5-(4-methoxy-3-((3-(pyrimidin-2-yl)oxetan-3-yl)carbamoyl)phenyl)-N-methyl-6-nitrobenzofuran-3-carboxamide

HRID 150161Notes

Reaction equation

HRID 150161 reaction equation
[CH3:47][CH2:48][N:49]([CH2:50][CH3:51])[CH2:52][CH3:53].[ClH:35].[F:1][c:2]1[cH:3][cH:4][c:5](-[c:8]2[o:9][c:10]3[c:11]([c:12]2[C:13]([NH:14][CH3:15])=[O:16])[cH:17][c:18](-[c:24]2[cH:25][cH:26][c:27]([O:33][CH3:34])[c:28]([C:29](=[O:30])[OH:31])[cH:32]2)[c:19]([N+:21](=[O:22])[O-:23])[cH:20]3)[cH:6][cH:7]1.[O:54]=[CH:55][N:56]([CH3:57])[CH3:58].[OH2:59].[n:36]1[c:37]([C:42]2([NH2:46])[CH2:43][O:44][CH2:45]2)[n:38][cH:39][cH:40][cH:41]1>>[F:1][c:2]1[cH:3][cH:4][c:5](-[c:8]2[o:9][c:10]3[c:11]([c:12]2[C:13]([NH:14][CH3:15])=[O:16])[cH:17][c:18](-[c:24]2[cH:25][cH:26][c:27]([O:33][CH3:34])[c:28]([C:29](=[O:30])[NH:46][C:42]4([c:37]5[n:36][cH:41][cH:40][cH:39][n:38]5)[CH2:43][O:44][CH2:45]4)[cH:32]2)[c:19]([N+:21](=[O:22])[O-:23])[cH:20]3)[cH:6][cH:7]1

Participants

7

Reactant 6

HCID 313Hydrochloric AcidHCID 962WaterHCID 6228DimethylformamideHCID 8471TriethylamineHCID 679578133-Pyrimidin-2-yloxetan-3-amineHCID 679582765-(2-(4-Fluorophenyl)-3-(methylcarbamoyl)-6-nitrobenzofuran-5-yl)-2-methoxybenzoic acid

Product 1

HCID 679577502-(4-fluorophenyl)-5-(4-methoxy-3-((3-(pyrimidin-2-yl)oxetan-3-yl)carbamoyl)phenyl)-N-methyl-6-nitrobenzofuran-3-carboxamide

Sources & evidence

ORD record
ord-39af36c33a9f43988f198fa85bc535e7
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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