Potassium Cation → N-[6-cyclopropyl-2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide

HRID 96525Notes

Reaction equation

HRID 96525 reaction equation
[C:1](=[O:2])([CH3:3])[O:4][CH2:5][CH:6]([CH3:7])[n:8]1[c:9](=[O:36])[c:10]2[cH:11][cH:12][c:13]([CH:33]3[CH2:34][CH2:35]3)[c:14]([NH:18][C:19]([CH2:20][c:21]3[cH:22][c:23]([F:31])[c:24]([C:27]([F:28])([F:29])[F:30])[cH:25][cH:26]3)=[O:32])[c:15]2[cH:16][cH:17]1.[C:37](=[O:38])([O-:39])[O-:40].[CH3:43][OH:44].[K+:41].[K+:42].[OH2:45]>>[OH:4][CH2:5][CH:6]([CH3:7])[n:8]1[c:9](=[O:36])[c:10]2[cH:11][cH:12][c:13]([CH:33]3[CH2:34][CH2:35]3)[c:14]([NH:18][C:19]([CH2:20][c:21]3[cH:22][c:23]([F:31])[c:24]([C:27]([F:28])([F:29])[F:30])[cH:25][cH:26]3)=[O:32])[c:15]2[cH:16][cH:17]1

Participants

6

Reactant 5

HCID 813Potassium Cation2×HCID 887MethanolHCID 962WaterHCID 19660Carbonate IonHCID 666493412-[6-Cyclopropyl-5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propyl acetate

Product 1

HCID 58973984N-[6-cyclopropyl-2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide

Sources & evidence

ORD record
ord-bb2db4426cbc4574afd1d9e3654383a7
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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