Acetonitrile → 6-(4-Ethynyl-2-methyl-phenylamino)-7-fluoro-3H-benzoimidazole-5-carboxylic acid cyclopropylmethoxy-amide

HRID 96172Notes

Reaction equation

HRID 96172 reaction equation
[C:28](#[CH:29])[Si:30]([CH3:31])([CH3:32])[CH3:33].[C:41](#[N:42])[CH3:43].[CH2:34]([N:35]([CH2:36][CH3:37])[CH2:38][CH3:39])[CH3:40].[CH:1]1([CH2:4][O:5][NH:6][C:7](=[O:8])[c:9]2[cH:10][c:11]3[c:12]([n:13][cH:14][nH:15]3)[c:16]([F:27])[c:17]2[NH:18][c:19]2[c:20]([CH3:26])[cH:21][c:22]([I:25])[cH:23][cH:24]2)[CH2:2][CH2:3]1.[Cu:85][I:86].[Pd:44]([Cl:45])[Cl:46].[c:47]1([P:48]([c:49]2[cH:50][cH:51][cH:52][cH:53][cH:54]2)[c:55]2[cH:56][cH:57][cH:58][cH:59][cH:60]2)[cH:61][cH:62][cH:63][cH:64][cH:65]1.[c:66]1([P:67]([c:68]2[cH:69][cH:70][cH:71][cH:72][cH:73]2)[c:74]2[cH:75][cH:76][cH:77][cH:78][cH:79]2)[cH:80][cH:81][cH:82][cH:83][cH:84]1>>[CH:1]1([CH2:4][O:5][NH:6][C:7](=[O:8])[c:9]2[cH:10][c:11]3[c:12]([n:13][cH:14][nH:15]3)[c:16]([F:27])[c:17]2[NH:18][c:19]2[c:20]([CH3:26])[cH:21][c:22]([C:28]#[CH:29])[cH:23][cH:24]2)[CH2:2][CH2:3]1

Participants

8

Reactant 7

HCID 6342AcetonitrileHCID 8471TriethylamineHCID 11776Triphenylphosphine2×HCID 24290Palladium ChlorideHCID 24350Copper(1+) iodide; Copper(I) iodide; Cuprous iodide; Cuprous iodide (CuI)HCID 66111TrimethylsilylacetyleneHCID 98913121H-Benzimidazole-5-carboxamide, N-(cyclopropylmethoxy)-7-fluoro-6-((4-iodo-2-methylphenyl)amino)-

Product 1

HCID 588906896-(4-Ethynyl-2-methyl-phenylamino)-7-fluoro-3H-benzoimidazole-5-carboxylic acid cyclopropylmethoxy-amide

Sources & evidence

ORD record
ord-f737083124fb4253ac1d2a7c2d8579f9
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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