Acetate → 2-[2-(2,4-Difluoro-phenyl)-2H-[1,2,4]triazol-3-yl]-9-[4-(2,2,2-trifluoro-ethyl)-piperazin-1-yl]-4,5-dihydro-6-oxa-1-thia-10-aza-benzo[e]azulene

HRID 2340497Notes

Reaction equation

HRID 2340497 reaction equation
[CH3:40][C:41]([CH3:42])([O-:43])[CH3:44].[Cl:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([n:28]1)-[c:7]1[s:8][c:9](-[c:15]3[n:16](-[c:20]4[c:21]([F:27])[cH:22][c:23]([F:26])[cH:24][cH:25]4)[n:17][cH:18][n:19]3)[cH:10][c:11]1[CH2:12][CH2:13][O:14]2.[F:29][C:30]([CH2:31][N:32]1[CH2:33][CH2:34][NH:35][CH2:36][CH2:37]1)([F:38])[F:39].[O-:52][C:53]([CH3:54])=[O:55].[O-:56][C:57]([CH3:58])=[O:59].[O:45]1[CH2:46][CH2:47][O:48][CH2:49][CH2:50]1.[Pd+2:51]>>[c:2]1([N:35]2[CH2:34][CH2:33][N:32]([CH2:31][C:30]([F:29])([F:38])[F:39])[CH2:37][CH2:36]2)[cH:3][cH:4][c:5]2[c:6]([n:28]1)-[c:7]1[s:8][c:9](-[c:15]3[n:16](-[c:20]4[c:21]([F:27])[cH:22][c:23]([F:26])[cH:24][cH:25]4)[n:17][cH:18][n:19]3)[cH:10][c:11]1[CH2:12][CH2:13][O:14]2

Participants

7

Reactant 6

HCID 175Acetate2×HCID 312751,4-DioxaneHCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 45749132-Methylpropan-2-olateHCID 95339211-(2,2,2-Trifluoroethyl)piperazineHCID 579003099-Chloro-2-[2-(2,4-difluoro-phenyl)-2H-[1,2,4]triazol-3-yl]-4,5-dihydro-6-oxa-1-thia-10-aza-benzo[e]azulene

Product 1

HCID 582038022-[2-(2,4-Difluoro-phenyl)-2H-[1,2,4]triazol-3-yl]-9-[4-(2,2,2-trifluoro-ethyl)-piperazin-1-yl]-4,5-dihydro-6-oxa-1-thia-10-aza-benzo[e]azulene

Sources & evidence

ORD record
ord-e3159a2beb7d48a2aab128df717395d2
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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