Acetate → benzyl N-[1-[1-methyl-4-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]pyrazol-5-yl]azepan-4-yl]carbamate

HRID 281336Notes

Reaction equation

HRID 281336 reaction equation
[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[O:8][C:9]([NH:10][CH:11]1[CH2:12][CH2:13][N:14]([c:18]2[n:19]([CH3:40])[n:20][cH:21][c:22]2[NH:23][C:24](=[O:25])[c:26]2[n:27][c:28]([Br:39])[s:29][c:30]2[NH:31][C:32](=[O:33])[O:34][C:35]([CH3:36])([CH3:37])[CH3:38])[CH2:15][CH2:16][CH2:17]1)=[O:41].[CH3:42][C:43]1([CH3:44])[C:45]([CH3:46])([CH3:47])[O:48][B:49]([c:50]2[cH:51][c:52]([C:56]([F:57])([F:58])[F:59])[cH:53][cH:54][cH:55]2)[O:60]1.[CH3:68][C:69](=[O:70])[O-:71].[Cl:72][CH2:73][Cl:74].[K+:67].[Na+:61].[Na+:62].[O-:63][C:64](=[O:65])[O-:66].[OH2:75]>>[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[O:8][C:9]([NH:10][CH:11]1[CH2:12][CH2:13][N:14]([c:18]2[n:19]([CH3:40])[n:20][cH:21][c:22]2[NH:23][C:24](=[O:25])[c:26]2[n:27][c:28](-[c:50]3[cH:51][c:52]([C:56]([F:57])([F:58])[F:59])[cH:53][cH:54][cH:55]3)[s:29][c:30]2[NH:31][C:32](=[O:33])[O:34][C:35]([CH3:36])([CH3:37])[CH3:38])[CH2:15][CH2:16][CH2:17]1)=[O:41]

Participants

9

Reactant 8

HCID 175AcetateHCID 813Potassium CationHCID 923Sodium ion2×HCID 962WaterHCID 6344DichloromethaneHCID 19660Carbonate IonHCID 27606044,4,5,5-Tetramethyl-2-[3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolaneHCID 67450297tert-butyl N-[2-bromo-4-[[1-methyl-5-[4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate

Product 1

HCID 76794437benzyl N-[1-[1-methyl-4-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]pyrazol-5-yl]azepan-4-yl]carbamate

Sources & evidence

ORD record
ord-73fb60bc262f4ec39c0c57525b61b084
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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