Water → tert-butyl N-[2-bromo-4-[[1-(2,2-difluoroethyl)-5-[4-[methyl-(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate

HRID 1570474Notes

Reaction equation

HRID 1570474 reaction equation
[Br:68][c:69]1[s:70][c:71]([NH:77][C:78](=[O:79])[O:80][C:81]([CH3:82])([CH3:83])[CH3:84])[c:72]([C:74](=[O:75])[OH:76])[n:73]1.[CH:26]([N:27]([CH2:28][CH3:29])[CH:30]([CH3:31])[CH3:32])([CH3:33])[CH3:34].[Cl:85][CH2:86][Cl:87].[NH2:1][c:2]1[cH:3][n:4][n:5]([CH2:22][CH:23]([F:24])[F:25])[c:6]1[N:7]1[CH2:8][CH2:9][CH:10]([N:14]([C:15]([C:16]([F:17])([F:18])[F:19])=[O:20])[CH3:21])[CH2:11][CH2:12][CH2:13]1.[OH2:88].[P-:35]([F:36])([F:37])([F:38])([F:39])([F:40])[F:41].[n:42]1([O:43][P+:44]([N:45]2[CH2:46][CH2:47][CH2:48][CH2:49]2)([N:50]2[CH2:51][CH2:52][CH2:53][CH2:54]2)[N:55]2[CH2:56][CH2:57][CH2:58][CH2:59]2)[c:60]2[cH:61][cH:62][cH:63][cH:64][c:65]2[n:66][n:67]1>>[NH:1]([c:2]1[cH:3][n:4][n:5]([CH2:22][CH:23]([F:24])[F:25])[c:6]1[N:7]1[CH2:8][CH2:9][CH:10]([N:14]([C:15]([C:16]([F:17])([F:18])[F:19])=[O:20])[CH3:21])[CH2:11][CH2:12][CH2:13]1)[C:74]([c:72]1[c:71]([NH:77][C:78](=[O:79])[O:80][C:81]([CH3:82])([CH3:83])[CH3:84])[s:70][c:69]([Br:68])[n:73]1)=[O:75]

Participants

8

Reactant 7

HCID 962WaterHCID 6344DichloromethaneHCID 9886HexafluorophosphateHCID 81531DiisopropylethylamineHCID 2724700Benzotriazol-1-yl-oxytripyrrolidinophosphoniumHCID 581821562-Bromo-5-((tert-butoxycarbonyl)amino)thiazole-4-carboxylic acidHCID 89456718N-[1-[4-amino-2-(2,2-difluoroethyl)pyrazol-3-yl]azepan-4-yl]-2,2,2-trifluoro-N-methylacetamide

Product 1

HCID 89456793tert-butyl N-[2-bromo-4-[[1-(2,2-difluoroethyl)-5-[4-[methyl-(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate

Sources & evidence

ORD record
ord-bc37d27d726241df8cdc6e3458ec4fb1
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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