Bicarbonate Ion → N-[2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

HRID 313990Notes

Reaction equation

HRID 313990 reaction equation
[C:1](#[N:2])[CH:3]1[CH2:4][N:5]([C:7]([CH:8]([CH:9]2[CH2:10][CH2:11]2)[NH:12][C:13](=[O:14])[c:15]2[cH:16][n:17]([CH2:25][O:26][CH2:27][CH2:28][Si:29]([CH3:30])([CH3:31])[CH3:32])[c:18]3[n:19][cH:20][c:21]([Br:24])[n:22][c:23]23)=[O:33])[CH2:6]1.[C:50](=[O:51])([O-:52])[O-:53].[C:56](=[O:57])([OH:58])[O-:59].[CH2:61]1[O:62][CH2:63][CH2:64][O:65][CH2:66]1.[CH3:68][CH2:69][O:70][C:71](=[O:72])[CH3:73].[Cl:47][CH2:48][Cl:49].[F:34][C:35]([c:36]1[cH:37][cH:38][c:39]([B:42]([OH:43])[OH:44])[cH:40][cH:41]1)([F:45])[F:46].[K+:54].[K+:55].[Na+:60].[OH2:67]>>[C:1](#[N:2])[CH:3]1[CH2:4][N:5]([C:7]([CH:8]([CH:9]2[CH2:10][CH2:11]2)[NH:12][C:13](=[O:14])[c:15]2[cH:16][n:17]([CH2:25][O:26][CH2:27][CH2:28][Si:29]([CH3:30])([CH3:31])[CH3:32])[c:18]3[n:19][cH:20][c:21](-[c:39]4[cH:38][cH:37][c:36]([C:35]([F:34])([F:45])[F:46])[cH:41][cH:40]4)[n:22][c:23]23)=[O:33])[CH2:6]1

Participants

11

Reactant 10

HCID 769Bicarbonate IonHCID 813Potassium Cation2×HCID 923Sodium ionHCID 962WaterHCID 6344DichloromethaneHCID 8857Ethyl AcetateHCID 19660Carbonate IonHCID 312751,4-DioxaneHCID 27343894-(Trifluoromethyl)phenylboronic acidHCID 178504239HCID 178504239, compound

Product 1

HCID 178504243N-[2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

Sources & evidence

ORD record
ord-94310ae5916546e88ec9457e1ddd5d28
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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