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

HRID 1127748Notes

Reaction equation

HRID 1127748 reaction equation
[Br:30][c:31]1[s:32][c:33]([NH:39][C:40](=[O:41])[O:42][C:43]([CH3:44])([CH3:45])[CH3:46])[c:34]([C:36](=[O:37])[OH:38])[n:35]1.[CH3:89][OH:90].[CH:1]1([n:4]2[n:5][cH:6][c:7]([N+:23]([O-:24])=[O:25])[c:8]2[N:9]2[CH2:10][CH2:11][CH:12]([NH:16][C:17]([C:18]([F:19])([F:20])[F:21])=[O:22])[CH2:13][CH2:14][CH2:15]2)[CH2:2][CH2:3]1.[CH:26]([O-:27])=[O:28].[CH:80]([N:81]([CH2:82][CH3:83])[CH:84]([CH3:85])[CH3:86])([CH3:87])[CH3:88].[NH4+:29].[OH2:91].[P-:47]([F:48])([F:49])([F:50])([F:51])([F:52])[F:53].[n:54]1([O:55][P+:56]([N:57]2[CH2:58][CH2:59][CH2:60][CH2:61]2)([N:62]2[CH2:63][CH2:64][CH2:65][CH2:66]2)[N:67]2[CH2:68][CH2:69][CH2:70][CH2:71]2)[c:72]2[cH:73][cH:74][cH:75][cH:76][c:77]2[n:78][n:79]1>>[CH:1]1([n:4]2[n:5][cH:6][c:7]([NH:23][C:36]([c:34]3[c:33]([NH:39][C:40](=[O:41])[O:42][C:43]([CH3:44])([CH3:45])[CH3:46])[s:32][c:31]([Br:30])[n:35]3)=[O:37])[c:8]2[N:9]2[CH2:10][CH2:11][CH:12]([NH:16][C:17]([C:18]([F:19])([F:20])[F:21])=[O:22])[CH2:13][CH2:14][CH2:15]2)[CH2:2][CH2:3]1

Participants

10

Reactant 9

HCID 223AmmoniumHCID 283FormateHCID 887MethanolHCID 962WaterHCID 9886HexafluorophosphateHCID 81531DiisopropylethylamineHCID 2724700Benzotriazol-1-yl-oxytripyrrolidinophosphoniumHCID 581821562-Bromo-5-((tert-butoxycarbonyl)amino)thiazole-4-carboxylic acidHCID 87400629N-[1-(2-cyclopropyl-4-nitropyrazol-3-yl)azepan-4-yl]-2,2,2-trifluoroacetamide

Product 1

HCID 89456868tert-butyl N-[2-bromo-4-[[1-cyclopropyl-5-[4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate

Sources & evidence

ORD record
ord-9eb232ff3bc0459f8e39c9c0ff832f1e
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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