Sodium ion → tert-butyl 4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate

HRID 669860Notes

Reaction equation

HRID 669860 reaction equation
[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH:9]1[CH2:10][O:11][CH2:12][CH2:13][CH:14]1[NH:15][c:16]1[c:17]([F:34])[c:18]2[c:19]([c:20]([Cl:22])[n:21]1)[C:23](=[O:33])[N:24]([C:26](=[O:27])[O:28][C:29]([CH3:30])([CH3:31])[CH3:32])[CH2:25]2.[F:35][CH:36]([n:37]1[n:38][cH:39][c:40]([B:42]([OH:43])[OH:44])[cH:41]1)[F:45].[Na+:52].[Na+:53].[O-:54][C:55](=[O:56])[O-:57].[O:46]1[CH2:47][CH2:48][O:49][CH2:50][CH2:51]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH:9]1[CH2:10][O:11][CH2:12][CH2:13][CH:14]1[NH:15][c:16]1[c:17]([F:34])[c:18]2[c:19]([c:20](-[c:40]3[cH:39][n:38][n:37]([CH:36]([F:35])[F:45])[cH:41]3)[n:21]1)[C:23](=[O:33])[N:24]([C:26](=[O:27])[O:28][C:29]([CH3:30])([CH3:31])[CH3:32])[CH2:25]2

Participants

6

Reactant 5

HCID 923Sodium ion2×HCID 19660Carbonate IonHCID 312751,4-DioxaneHCID 67239462(1-(Difluoromethyl)-1H-pyrazol-4-yl)boronic acidHCID 123651037HCID 123651037, compound

Product 1

HCID 144211218tert-butyl 4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate

Sources & evidence

ORD record
ord-847ddb4fbe2e4b089b1ec32bb865c022
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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