Hydrochloric Acid → [2-[3-(2-fluoro-ethoxyimino)-2-oxo-2,3-dihydro-pyrrolo[2,3-b]pyridin-1-ylmethyl]-1-(3-methyl-butyl)-1H-benzoimidazol-5-ylmethyl]-carbamic acid tert-butyl ester

HRID 1150081Notes

Reaction equation

HRID 1150081 reaction equation
[C:16](=[O:17])([O-:18])[O-:19].[C:22]([CH3:23])([CH3:24])([CH3:25])[O:26][C:27]([NH:28][CH2:29][c:30]1[cH:31][c:32]2[c:33]([n:34]([CH2:39][CH2:40][CH:41]([CH3:42])[CH3:43])[c:35]([CH2:37][Cl:38])[n:36]2)[cH:44][cH:45]1)=[O:46].[ClH:47].[Cs+:20].[Cs+:21].[F:1][CH2:2][CH2:3][O:4][N:5]=[C:6]1[C:7](=[O:15])[NH:8][c:9]2[n:10][cH:11][cH:12][cH:13][c:14]21.[O:48]=[CH:49][N:50]([CH3:51])[CH3:52]>>[F:1][CH2:2][CH2:3][O:4][N:5]=[C:6]1[C:7](=[O:15])[N:8]([CH2:37][c:35]2[n:34]([CH2:39][CH2:40][CH:41]([CH3:42])[CH3:43])[c:33]3[c:32]([cH:31][c:30]([CH2:29][NH:28][C:27]([O:26][C:22]([CH3:23])([CH3:24])[CH3:25])=[O:46])[cH:45][cH:44]3)[n:36]2)[c:9]2[n:10][cH:11][cH:12][cH:13][c:14]21

Participants

7

Reactant 6

HCID 313Hydrochloric AcidHCID 6228DimethylformamideHCID 19660Carbonate IonHCID 104967Cesium cation2×HCID 59561810HCID 59561810, compoundHCID 1363860121H-Pyrrolo[2,3-b]pyridine-2,3-dione 3-[O-(2-fluoro-ethyl)-oxime]

Product 1

HCID 86590116[2-[3-(2-fluoro-ethoxyimino)-2-oxo-2,3-dihydro-pyrrolo[2,3-b]pyridin-1-ylmethyl]-1-(3-methyl-butyl)-1H-benzoimidazol-5-ylmethyl]-carbamic acid tert-butyl ester

Sources & evidence

ORD record
ord-69b93a05cf1544a493e66b65049e7396
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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