Potassium Cation → tert-butyl 4-(4-(5-tert-butoxycarbonylamino-2-(2,6-difluorophenyl)thiazole-4-carboxamido)-1-cyclopropyl-1H-pyrazol-5-yl)-6,6-difluoro-1,4-diazepane-1-carboxylate

HRID 1214361Notes

Reaction equation

HRID 1214361 reaction equation
[Br:1][c:2]1[s:3][c:4]([NH:34][C:35](=[O:36])[O:37][C:38]([CH3:39])([CH3:40])[CH3:41])[c:5]([C:7](=[O:8])[NH:9][c:10]2[cH:11][n:12][n:13]([CH:31]3[CH2:32][CH2:33]3)[c:14]2[N:15]2[CH2:16][CH2:17][N:18]([C:24](=[O:25])[O:26][C:27]([CH3:28])([CH3:29])[CH3:30])[CH2:19][C:20]([F:22])([F:23])[CH2:21]2)[n:6]1.[C:123]([PH+:124]([C:125]([CH3:126])([CH3:127])[CH3:128])[C:129]([CH3:130])([CH3:131])[CH3:132])([CH3:133])([CH3:134])[CH3:135].[CH2:57]1[O:58][CH2:59][CH2:60][CH2:61]1.[F-:44].[F:118][B-:119]([F:120])([F:121])[F:122].[F:46][c:47]1[c:48]([B:54]([OH:55])[OH:56])[c:49]([F:53])[cH:50][cH:51][cH:52]1.[K+:45].[O:100]=[C:101]([CH:102]=[CH:103][c:104]1[cH:105][cH:106][cH:107][cH:108][cH:109]1)[CH:110]=[CH:111][c:112]1[cH:113][cH:114][cH:115][cH:116][cH:117]1.[O:64]=[C:65]([CH:66]=[CH:67][c:68]1[cH:69][cH:70][cH:71][cH:72][cH:73]1)[CH:74]=[CH:75][c:76]1[cH:77][cH:78][cH:79][cH:80][cH:81]1.[O:82]=[C:83]([CH:84]=[CH:85][c:86]1[cH:87][cH:88][cH:89][cH:90][cH:91]1)[CH:92]=[CH:93][c:94]1[cH:95][cH:96][cH:97][cH:98][cH:99]1.[OH2:42].[OH2:43].[Pd:62].[Pd:63]>>[c:2]1(-[c:48]2[c:47]([F:46])[cH:52][cH:51][cH:50][c:49]2[F:53])[s:3][c:4]([NH:34][C:35](=[O:36])[O:37][C:38]([CH3:39])([CH3:40])[CH3:41])[c:5]([C:7](=[O:8])[NH:9][c:10]2[cH:11][n:12][n:13]([CH:31]3[CH2:32][CH2:33]3)[c:14]2[N:15]2[CH2:16][CH2:17][N:18]([C:24](=[O:25])[O:26][C:27]([CH3:28])([CH3:29])[CH3:30])[CH2:19][C:20]([F:22])([F:23])[CH2:21]2)[n:6]1

Participants

11

Reactant 10

HCID 813Potassium CationHCID 962Water2×HCID 8028TetrahydrofuranHCID 23938Palladium2×HCID 26255TetrafluoroborateHCID 28179Fluoride IonHCID 95417Dibenzylidene acetone3×HCID 27343362,6-Difluorophenylboronic acidHCID 4060964Tri-t-butylphosphoniumHCID 86680073tert-butyl 4-(4-(2-bromo-5-(tert-butoxycarbonylamino)thiazole-4-carboxamido)-1-cyclopropyl-1H-pyrazol-5-yl)-6,6-difluoro-1,4-diazepane-1-carboxylate

Product 1

HCID 86680074tert-butyl 4-(4-(5-tert-butoxycarbonylamino-2-(2,6-difluorophenyl)thiazole-4-carboxamido)-1-cyclopropyl-1H-pyrazol-5-yl)-6,6-difluoro-1,4-diazepane-1-carboxylate

Sources & evidence

ORD record
ord-881c634a6061457ca4bd017a4d6e7142
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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