Acetate → HCID 178481877, compound

HRID 99221Notes

Reaction equation

HRID 99221 reaction equation
[Br:1][c:2]1[s:3][c:4]([NH:30][C:31]([O:32][C:33]([CH3:34])([CH3:35])[CH3:36])=[O:37])[c:5]([C:7]([NH:8][c:9]2[cH:10][n:11][n:12]([CH3:28])[c:13]2[N:14]2[CH2:15][CH2:16][CH:17]([NH:21][C:22]([C:23]([F:24])([F:25])[F:26])=[O:27])[CH2:18][CH2:19][CH2:20]2)=[O:29])[n:6]1.[C:59](=[O:60])([O-:61])[O-:62].[CH3:65][C:66]#[N:67].[F:38][c:39]1[n:40][cH:41][cH:42][c:43]([B:45]2[O:46][C:47]([CH3:48])([CH3:49])[C:50]([CH3:51])([CH3:52])[O:53]2)[cH:44]1.[K+:58].[Na+:63].[Na+:64].[O-:54][C:55]([CH3:56])=[O:57]>>[c:2]1(-[c:43]2[cH:42][cH:41][n:40][c:39]([F:38])[cH:44]2)[s:3][c:4]([NH:30][C:31]([O:32][C:33]([CH3:34])([CH3:35])[CH3:36])=[O:37])[c:5]([C:7]([NH:8][c:9]2[cH:10][n:11][n:12]([CH3:28])[c:13]2[N:14]2[CH2:15][CH2:16][CH:17]([NH:21][C:22]([C:23]([F:24])([F:25])[F:26])=[O:27])[CH2:18][CH2:19][CH2:20]2)=[O:29])[n:6]1

Participants

8

Reactant 7

HCID 175AcetateHCID 813Potassium CationHCID 923Sodium ion2×HCID 6342AcetonitrileHCID 19660Carbonate IonHCID 120601642-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridineHCID 87400849tert-butyl N-[2-bromo-4-[[1-methyl-5-[4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate

Product 1

HCID 178481877HCID 178481877, compound

Sources & evidence

ORD record
ord-6932ef72feb749aa827e32b477a55f47
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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