Acetate → 4-(3-Difluoromethyl-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydroindazol-1-yl)-2-(tetrahydro-thiopyran-4-ylamino)-benzamide

HRID 2332339Notes

Reaction equation

HRID 2332339 reaction equation
[Br:1][c:2]1[c:3]([C:4](=[O:5])[NH2:6])[cH:7][cH:8][c:9](-[n:11]2[n:12][c:13]([CH:23]([F:24])[F:25])[c:14]3[c:19]2[CH2:18][C:17]([CH3:20])([CH3:21])[CH2:16][C:15]3=[O:22])[cH:10]1.[CH3:26][C:27]([CH3:28])([O-:29])[CH3:30].[CH3:46][CH2:47][OH:48].[CH3:58][S:59]([CH3:60])=[O:61].[CH3:62][c:63]1[cH:64][cH:65][cH:66][cH:67][cH:68]1.[NH2:32][CH:33]1[CH2:34][CH2:35][S:36][CH2:37][CH2:38]1.[Na+:31].[Na+:45].[O-:50][C:51]([CH3:52])=[O:53].[O-:54][C:55]([CH3:56])=[O:57].[OH-:44].[Pd+2:49].[nH:39]1[cH:40][cH:41][cH:42][n:43]1>>[c:2]1([NH:32][CH:33]2[CH2:34][CH2:35][S:36][CH2:37][CH2:38]2)[c:3]([C:4](=[O:5])[NH2:6])[cH:7][cH:8][c:9](-[n:11]2[n:12][c:13]([CH:23]([F:24])[F:25])[c:14]3[c:19]2[CH2:18][C:17]([CH3:20])([CH3:21])[CH2:16][C:15]3=[O:22])[cH:10]1

Participants

12

Reactant 11

HCID 175Acetate2×HCID 679Dimethyl SulfoxideHCID 702EthanolHCID 923Sodium ion2×HCID 961HydroxideHCID 1048PyrazoleHCID 1140TolueneHCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 418807Tetrahydrothiopyran-4-ylamineHCID 45749132-Methylpropan-2-olateHCID 669527232-Bromo-4-(3-difluoromethyl-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-indazol-1-yl)-benzamide

Product 1

HCID 441906574-(3-Difluoromethyl-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydroindazol-1-yl)-2-(tetrahydro-thiopyran-4-ylamino)-benzamide

Sources & evidence

ORD record
ord-e11bab156bfb4926939f0f9561e0c43f
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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