Bromide ion → [4-(5-Cyano-1-methyl-1H-pyrrol-2-yl)-2-fluorophenyl]cyanamide

HRID 1221028Notes

Reaction equation

HRID 1221028 reaction equation
[Br-:42].[Br:1][c:2]1[cH:3][c:4]([F:11])[c:5]([NH:8][C:9]#[N:10])[cH:6][cH:7]1.[C:23](=[O:24])([O-:25])[O-:26].[C:29]([P:30]([C:31]([CH3:32])([CH3:33])[CH3:34])[C:35]([CH3:36])([CH3:37])[CH3:38])([CH3:39])([CH3:40])[CH3:41].[CH2:99]1[O:100][CH2:101][CH2:102][CH2:103]1.[CH3:12][n:13]1[c:14]([B:20]([OH:21])[OH:22])[cH:15][cH:16][c:17]1[C:18]#[N:19].[CH:45](=[CH:46][C:47]([CH:48]=[CH:49][c:50]1[cH:51][cH:52][cH:53][cH:54][cH:55]1)=[O:56])[c:57]1[cH:58][cH:59][cH:60][cH:61][cH:62]1.[CH:63](=[CH:64][C:65]([CH:66]=[CH:67][c:68]1[cH:69][cH:70][cH:71][cH:72][cH:73]1)=[O:74])[c:75]1[cH:76][cH:77][cH:78][cH:79][cH:80]1.[CH:81](=[CH:82][C:83]([CH:84]=[CH:85][c:86]1[cH:87][cH:88][cH:89][cH:90][cH:91]1)=[O:92])[c:93]1[cH:94][cH:95][cH:96][cH:97][cH:98]1.[K+:27].[K+:28].[Pd:43].[Pd:44]>>[c:2]1(-[c:14]2[n:13]([CH3:12])[c:17]([C:18]#[N:19])[cH:16][cH:15]2)[cH:3][c:4]([F:11])[c:5]([NH:8][C:9]#[N:10])[cH:6][cH:7]1

Participants

10

Reactant 9

HCID 259Bromide ionHCID 813Potassium Cation2×HCID 8028TetrahydrofuranHCID 19660Carbonate IonHCID 23938Palladium2×HCID 83681Tris(1,1-dimethylethyl)phosphineHCID 95417Dibenzylidene acetone3×HCID 11708078(5-cyano-1-methyl-1H-pyrrol-2-yl)boronic acidHCID 62483485(4-Bromo-2-fluorophenyl)cyanamide

Product 1

HCID 16037644[4-(5-Cyano-1-methyl-1H-pyrrol-2-yl)-2-fluorophenyl]cyanamide

Sources & evidence

ORD record
ord-332dc2130d7740639141206502ad640c
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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