Cyanide → 4-[1-[4-[3-(Trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethyl]benzonitrile
Reaction equation
[Br:1][c:2]1[cH:3][cH:4][c:5]([CH:8]([CH3:9])[N:10]2[CH2:11][CH2:12][N:13]([c:16]3[cH:17][cH:18][c:19]4[n:20]([n:21]3)[c:22]([C:25]([F:26])([F:27])[F:28])[n:23][n:24]4)[CH2:14][CH2:15]2)[cH:6][cH:7]1.[C-:84]#[N:85].[C-:87]#[N:88].[CH3:71][N:72]([CH3:73])[CH2:74][CH2:75][N:76]([CH3:77])[CH3:78].[O:109]=[C:110]([CH:111]=[CH:112][c:113]1[cH:114][cH:115][cH:116][cH:117][cH:118]1)[CH:119]=[CH:120][c:121]1[cH:122][cH:123][cH:124][cH:125][cH:126]1.[O:127]=[C:128]([CH:129]=[CH:130][c:131]1[cH:132][cH:133][cH:134][cH:135][cH:136]1)[CH:137]=[CH:138][c:139]1[cH:140][cH:141][cH:142][cH:143][cH:144]1.[O:79]=[CH:80][N:81]([CH3:82])[CH3:83].[O:91]=[C:92]([CH:93]=[CH:94][c:95]1[cH:96][cH:97][cH:98][cH:99][cH:100]1)[CH:101]=[CH:102][c:103]1[cH:104][cH:105][cH:106][cH:107][cH:108]1.[Pd:89].[Pd:90].[Zn+2:86].[c:29]1([P:30]([c:31]2[cH:32][cH:33][cH:34][cH:35][cH:36]2)[c:37]2[c:38]3[c:62]([cH:63][cH:64][cH:65]2)[C:59]([CH3:60])([CH3:61])[c:41]2[c:40]([c:45]([P:46]([c:47]4[cH:48][cH:49][cH:50][cH:51][cH:52]4)[c:53]4[cH:54][cH:55][cH:56][cH:57][cH:58]4)[cH:44][cH:43][cH:42]2)[O:39]3)[cH:66][cH:67][cH:68][cH:69][cH:70]1>>[c:2]1([C:71]#[N:72])[cH:3][cH:4][c:5]([CH:8]([CH3:9])[N:10]2[CH2:11][CH2:12][N:13]([c:16]3[cH:17][cH:18][c:19]4[n:20]([n:21]3)[c:22]([C:25]([F:26])([F:27])[F:28])[n:23][n:24]4)[CH2:14][CH2:15]2)[cH:6][cH:7]1Participants
9
Reactant 8
HCID 5975Cyanide2×
HCID 6228Dimethylformamide
HCID 8037N,N,N',N'-Tetramethylethylenediamine
HCID 23938Palladium2×
HCID 32051Zinc(2+)
HCID 95417Dibenzylidene acetone3×
HCID 6360441,1'-(9,9-Dimethyl-9H-xanthene-4,5-diyl)bis(1,1-diphenylphosphine)
HCID 725292696-[4-[1-(4-Bromophenyl)ethyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazineProduct 1
Sources & evidence
- ORD record
- ord-098990152abd4fc5966461becb18a50c
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (5/10)
Reaction notes
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