Bicarbonate Ion → 2,2-Dimethyl-propionic acid 5-{3-[hydroxy-(3-trifluoromethyl-pyridin-2-yl)-methyl]-phenyl}-3-(2-methoxy-phenyl)-pyrazolo[3,4-b]pyridin-1-ylmethyl ester

HRID 2346798Notes

Reaction equation

HRID 2346798 reaction equation
[Br:35][c:36]1[cH:37][c:38]([CH:42]([OH:43])[c:44]2[n:45][cH:46][cH:47][cH:48][c:49]2[C:50]([F:51])([F:52])[F:53])[cH:39][cH:40][cH:41]1.[C:57](=[O:58])([OH:59])[O-:60].[CH3:1][O:2][c:3]1[c:4](-[c:9]2[n:10][n:11]([CH2:27][O:28][C:29]([C:30]([CH3:31])([CH3:32])[CH3:33])=[O:34])[c:12]3[n:13][cH:14][c:15]([B:18]4[O:19][C:20]([CH3:21])([CH3:22])[C:23]([CH3:24])([CH3:25])[O:26]4)[cH:16][c:17]23)[cH:5][cH:6][cH:7][cH:8]1.[CH3:54][C:55]#[N:56].[CH3:65][c:66]1[cH:67][cH:68][cH:69][cH:70][cH:71]1.[Cl:62][CH2:63][Cl:64].[Na+:61]>>[CH3:1][O:2][c:3]1[c:4](-[c:9]2[n:10][n:11]([CH2:27][O:28][C:29]([C:30]([CH3:31])([CH3:32])[CH3:33])=[O:34])[c:12]3[n:13][cH:14][c:15](-[c:36]4[cH:37][c:38]([CH:42]([OH:43])[c:44]5[n:45][cH:46][cH:47][cH:48][c:49]5[C:50]([F:51])([F:52])[F:53])[cH:39][cH:40][cH:41]4)[cH:16][c:17]23)[cH:5][cH:6][cH:7][cH:8]1

Participants

8

Reactant 7

HCID 769Bicarbonate IonHCID 923Sodium ionHCID 1140TolueneHCID 6342AcetonitrileHCID 6344DichloromethaneHCID 59824996(3-Bromo-phenyl)-(3-trifluoromethyl-pyridin-2-yl)-methanolHCID 598250492,2-Dimethyl-propionic acid 3-(2-methoxy-phenyl)-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyrazolo[3,4-b]pyridin-1-ylmethyl ester

Product 1

HCID 598250482,2-Dimethyl-propionic acid 5-{3-[hydroxy-(3-trifluoromethyl-pyridin-2-yl)-methyl]-phenyl}-3-(2-methoxy-phenyl)-pyrazolo[3,4-b]pyridin-1-ylmethyl ester

Sources & evidence

ORD record
ord-29bcfc9fb58c460799f02fa7ca19c5f1
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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