Acetic Acid → HCID 46237017, compound

HRID 1203883Notes

Reaction equation

[C:53]([O:54][BH-:55]([O:56][C:57](=[O:58])[CH3:59])[O:60][C:61](=[O:62])[CH3:63])(=[O:64])[CH3:65].[CH3:70][C:71](=[O:72])[OH:73].[CH:1](=[O:2])[c:3]1[cH:4][c:5]2[c:6]([n:7][cH:8][cH:9][c:10]2-[c:11]2[c:12](-[c:18]3[cH:19][cH:20][c:21]([NH:24][C:25](=[O:26])[NH:27][c:28]4[cH:29][cH:30][cH:31][cH:32][cH:33]4)[cH:22][cH:23]3)[n:13][n:14]([CH2:16][CH3:17])[cH:15]2)[n:34]1[S:35](=[O:36])(=[O:37])[c:38]1[cH:39][cH:40][cH:41][cH:42][cH:43]1.[Cl:67][CH2:68][Cl:69].[NH2:44][CH2:45][CH2:46][N:47]1[CH2:48][CH2:49][O:50][CH2:51][CH2:52]1.[Na+:66]>>[CH2:1]([c:3]1[cH:4][c:5]2[c:6]([n:7][cH:8][cH:9][c:10]2-[c:11]2[c:12](-[c:18]3[cH:19][cH:20][c:21]([NH:24][C:25](=[O:26])[NH:27][c:28]4[cH:29][cH:30][cH:31][cH:32][cH:33]4)[cH:22][cH:23]3)[n:13][n:14]([CH2:16][CH3:17])[cH:15]2)[n:34]1[S:35](=[O:36])(=[O:37])[c:38]1[cH:39][cH:40][cH:41][cH:42][cH:43]1)[NH:44][CH2:45][CH2:46][N:47]1[CH2:48][CH2:49][O:50][CH2:51][CH2:52]1

Participants

Reactant 6

HCID 176Acetic Acid

HCID 923Sodium ion

HCID 6344Dichloromethane

HCID 4082852-Morpholinoethylamine

HCID 2724942Triacetoxyborohydride

HCID 46236618N-(4-{4-[2-formyl-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethyl-1H-pyrazol-3-yl}phenyl)-N'-phenylurea

Product 1

HCID 46237017HCID 46237017, compound

Sources & evidence

ORD record: ord-6e78702ecb99485194a6dc36cb1d9ab9
Source dataset: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D

Reaction notes

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