Hydrochloric Acid → 1-{1-[1-(2,6-Difluoro-benzoyl)-piperidin-4-yloxy]-isoquinolin-4-yl}-3-[5-(2-fluoro-1-fluoromethyl-1-methyl-ethyl)-2-p-tolyl-2H-pyrazol-3-yl]-urea

HRID 662781Notes

Reaction equation

HRID 662781 reaction equation
[CH3:52][CH2:53][N:54]([CH2:55][CH3:56])[CH2:57][CH3:58].[Cl:60][CH2:61][Cl:62].[ClH:1].[F:2][CH2:3][C:4]([CH3:5])([CH2:6][F:7])[c:8]1[cH:9][c:10]([NH:20][C:21](=[O:22])[NH:23][c:24]2[cH:25][n:26][c:27]([O:34][CH:35]3[CH2:36][CH2:37][NH:38][CH2:39][CH2:40]3)[c:28]3[cH:29][cH:30][cH:31][cH:32][c:33]23)[n:11](-[c:13]2[cH:14][cH:15][c:16]([CH3:19])[cH:17][cH:18]2)[n:12]1.[F:41][c:42]1[c:43]([C:44](=[O:45])[Cl:46])[c:47]([F:51])[cH:48][cH:49][cH:50]1.[OH2:59]>>[F:2][CH2:3][C:4]([CH3:5])([CH2:6][F:7])[c:8]1[cH:9][c:10]([NH:20][C:21](=[O:22])[NH:23][c:24]2[cH:25][n:26][c:27]([O:34][CH:35]3[CH2:36][CH2:37][N:38]([C:44]([c:43]4[c:42]([F:41])[cH:50][cH:49][cH:48][c:47]4[F:51])=[O:45])[CH2:39][CH2:40]3)[c:28]3[cH:29][cH:30][cH:31][cH:32][c:33]23)[n:11](-[c:13]2[cH:14][cH:15][c:16]([CH3:19])[cH:17][cH:18]2)[n:12]1

Participants

7

Reactant 6

HCID 313Hydrochloric AcidHCID 962WaterHCID 6344DichloromethaneHCID 8471TriethylamineHCID 874382,6-Difluorobenzoyl chlorideHCID 690537541-[3-(1,3-Difluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]-3-(1-piperidin-4-yloxyisoquinolin-4-yl)urea

Product 1

HCID 690550751-{1-[1-(2,6-Difluoro-benzoyl)-piperidin-4-yloxy]-isoquinolin-4-yl}-3-[5-(2-fluoro-1-fluoromethyl-1-methyl-ethyl)-2-p-tolyl-2H-pyrazol-3-yl]-urea

Sources & evidence

ORD record
ord-05fdd357b551418bb18fe51dd3808769
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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