Acetate → 4-(6,6-Dimethyl-4-oxo-3-trifluoromethyl-4,5,6,7-tetrahydro-indazol-1-yl)-2-(tetrahydro-pyran-4-ylamino)-benzonitrile

HRID 155673Notes

Reaction equation

HRID 155673 reaction equation
[Br:14][c:15]1[c:16]([C:17]#[N:18])[cH:19][cH:20][c:21](-[n:23]2[n:24][c:25]([C:35]([F:36])([F:37])[F:38])[c:26]3[c:31]2[CH2:30][C:29]([CH3:32])([CH3:33])[CH2:28][C:27]3=[O:34])[cH:22]1.[CH3:39][c:40]1[cH:41][cH:42][cH:43][cH:44][cH:45]1.[CH3:47][CH2:48][O:49][C:50](=[O:51])[CH3:52].[CH3:8][C:9]([CH3:10])([O-:11])[CH3:12].[NH2:1][CH:2]1[CH2:3][CH2:4][O:5][CH2:6][CH2:7]1.[Na+:13].[O-:54][C:55]([CH3:56])=[O:57].[O-:58][C:59]([CH3:60])=[O:61].[OH2:46].[Pd+2:53]>>[NH:1]([CH:2]1[CH2:3][CH2:4][O:5][CH2:6][CH2:7]1)[c:15]1[c:16]([C:17]#[N:18])[cH:19][cH:20][c:21](-[n:23]2[n:24][c:25]([C:35]([F:36])([F:37])[F:38])[c:26]3[c:31]2[CH2:30][C:29]([CH3:32])([CH3:33])[CH2:28][C:27]3=[O:34])[cH:22]1

Participants

10

Reactant 9

HCID 175Acetate2×HCID 923Sodium ionHCID 962WaterHCID 1140TolueneHCID 8857Ethyl AcetateHCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 4192234-AminotetrahydropyranHCID 45749132-Methylpropan-2-olateHCID 118541752-bromo-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]benzenecarbonitrile

Product 1

HCID 669529694-(6,6-Dimethyl-4-oxo-3-trifluoromethyl-4,5,6,7-tetrahydro-indazol-1-yl)-2-(tetrahydro-pyran-4-ylamino)-benzonitrile

Sources & evidence

ORD record
ord-4a9fad608972410aadf09ecac35184ac
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

Loading…