Potassium Cation → 1-{3,5-Difluoro-4-[(phenylmethyl)oxy]phenyl}-4-hydroxy-1H-indazole-6-carbonitrile

HRID 675280Notes

Reaction equation

HRID 675280 reaction equation
[Br:1][c:2]1[c:3]2[cH:4][n:5][n:6](-[c:13]3[cH:14][c:15]([F:28])[c:16]([O:20][CH2:21][c:22]4[cH:23][cH:24][cH:25][cH:26][cH:27]4)[c:17]([F:19])[cH:18]3)[c:7]2[cH:8][c:9]([C:11]#[N:12])[cH:10]1.[C:31]([P:32]([C:33]([CH3:34])([CH3:35])[CH3:36])[c:37]1[cH:38][cH:39][cH:40][cH:41][c:42]1-[c:43]1[c:44]([CH:45]([CH3:46])[CH3:47])[cH:48][c:49]([CH:50]([CH3:51])[CH3:52])[cH:53][c:54]1[CH:55]([CH3:56])[CH3:57])([CH3:58])([CH3:59])[CH3:60].[CH3:68][CH2:69][O:70][C:71](=[O:72])[CH3:73].[K+:30].[O:112]=[C:113]([CH:114]=[CH:115][c:116]1[cH:117][cH:118][cH:119][cH:120][cH:121]1)[CH:122]=[CH:123][c:124]1[cH:125][cH:126][cH:127][cH:128][cH:129]1.[O:61]1[CH2:62][CH2:63][O:64][CH2:65][CH2:66]1.[O:76]=[C:77]([CH:78]=[CH:79][c:80]1[cH:81][cH:82][cH:83][cH:84][cH:85]1)[CH:86]=[CH:87][c:88]1[cH:89][cH:90][cH:91][cH:92][cH:93]1.[O:94]=[C:95]([CH:96]=[CH:97][c:98]1[cH:99][cH:100][cH:101][cH:102][cH:103]1)[CH:104]=[CH:105][c:106]1[cH:107][cH:108][cH:109][cH:110][cH:111]1.[OH-:29].[OH2:67].[Pd:74].[Pd:75]>>[c:2]1([OH:29])[c:3]2[cH:4][n:5][n:6](-[c:13]3[cH:14][c:15]([F:28])[c:16]([O:20][CH2:21][c:22]4[cH:23][cH:24][cH:25][cH:26][cH:27]4)[c:17]([F:19])[cH:18]3)[c:7]2[cH:8][c:9]([C:11]#[N:12])[cH:10]1

Participants

10

Reactant 9

HCID 813Potassium CationHCID 961HydroxideHCID 962WaterHCID 8857Ethyl AcetateHCID 23938Palladium2×HCID 312751,4-DioxaneHCID 95417Dibenzylidene acetone3×HCID 11618717Di-tert-butyl(2',4',6'-tris(propan-2-yl)-(1,1'-biphenyl)-2-yl)phosphaneHCID 672458554-Bromo-1-{3,5-difluoro-4-[(phenylmethyl)oxy]phenyl}-1H-indazole-6-carbonitrile

Product 1

HCID 1363814391-{3,5-Difluoro-4-[(phenylmethyl)oxy]phenyl}-4-hydroxy-1H-indazole-6-carbonitrile

Sources & evidence

ORD record
ord-1588d401e19d4df287db17b228210670
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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