Bicarbonate Ion → 4-{1-benzenesulfonyl-5-[2-(3-methyl-isoxazol-4-yl)-acetylamino]-1H-pyrrolo[2,3-b]pyridin-4-ylamino}-piperidine-1-carboxylic acid tert-butyl ester

HRID 1546332Notes

Reaction equation

HRID 1546332 reaction equation
[C:44]([CH3:45])([CH3:46])([CH3:47])[O:48][C:49](=[O:50])[N:51]1[CH2:52][CH2:53][CH:54]([NH:57][c:58]2[c:59]3[c:60]([n:61][cH:62][c:63]2[N+:64]([O-:65])=[O:66])[n:67]([S:70](=[O:71])(=[O:72])[c:73]2[cH:74][cH:75][cH:76][cH:77][cH:78]2)[cH:68][cH:69]3)[CH2:55][CH2:56]1.[CH3:1][c:2]1[n:3][o:4][cH:5][c:6]1[CH2:7][C:8](=[O:9])[OH:10].[CH:35]([N:36]([CH:37]([CH3:38])[CH3:39])[CH2:40][CH3:41])([CH3:42])[CH3:43].[Cl:89][CH2:90][Cl:91].[Na+:83].[O-:79][C:80]([OH:81])=[O:82].[O:84]=[CH:85][N:86]([CH3:87])[CH3:88].[P-:11]([F:12])([F:13])([F:14])([F:15])([F:16])[F:17].[n:18]1([O:19][C:20]([N:21]([CH3:22])[CH3:23])=[N+:24]([CH3:25])[CH3:26])[c:27]2[n:28][cH:29][cH:30][cH:31][c:32]2[n:33][n:34]1>>[CH3:1][c:2]1[n:3][o:4][cH:5][c:6]1[CH2:7][C:8](=[O:10])[NH:64][c:63]1[c:58]([NH:57][CH:54]2[CH2:53][CH2:52][N:51]([C:49]([O:48][C:44]([CH3:45])([CH3:46])[CH3:47])=[O:50])[CH2:56][CH2:55]2)[c:59]2[c:60]([n:61][cH:62]1)[n:67]([S:70](=[O:71])(=[O:72])[c:73]1[cH:74][cH:75][cH:76][cH:77][cH:78]1)[cH:68][cH:69]2

Participants

10

Reactant 9

HCID 769Bicarbonate IonHCID 923Sodium ionHCID 6228DimethylformamideHCID 6344DichloromethaneHCID 9886HexafluorophosphateHCID 81531DiisopropylethylamineHCID 4641409(Dimethylamino)-N,N-dimethyl(3H-(1,2,3)triazolo(4,5-b)pyridin-3-yloxy)methaniminiumHCID 536960533-Methyl-4-isoxazoleacetic acidHCID 673440274-(1-benzenesulfonyl-5-nitro-1H-pyrrolo[2,3-b]pyridine-4-ylamino)-piperidine-1-carboxylic acid tert-butyl ester

Product 1

HCID 673461024-{1-benzenesulfonyl-5-[2-(3-methyl-isoxazol-4-yl)-acetylamino]-1H-pyrrolo[2,3-b]pyridin-4-ylamino}-piperidine-1-carboxylic acid tert-butyl ester

Sources & evidence

ORD record
ord-4caf0f68dc9345fb85dd23df43765968
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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