Water → HCID 59451603, compound

HRID 1218817Notes

Reaction equation

HRID 1218817 reaction equation
[CH3:76][CH2:77][O:78][C:79]([CH3:80])=[O:81].[CH:61]([N:62]([CH2:63][CH3:64])[CH:65]([CH3:66])[CH3:67])([CH3:68])[CH3:69].[NH2:25][CH2:26][c:27]1[c:28]([F:44])[c:29]([O:34][c:35]2[cH:36][c:37]([C:38]#[N:39])[cH:40][c:41]([Cl:43])[cH:42]2)[c:30]([Cl:33])[cH:31][cH:32]1.[O:70]=[CH:71][N:72]([CH3:73])[CH3:74].[OH2:75].[P-:1]([F:2])([F:3])([F:4])([F:5])([F:6])[F:7].[S:45]1[CH2:46][CH2:47][O:48][c:49]2[c:50]1[c:51]1[cH:52][c:53]([C:58](=[O:59])[OH:60])[nH:54][c:55]1[cH:56][cH:57]2.[n:8]1([O:9][C:10]([N:11]([CH3:12])[CH3:13])=[N+:14]([CH3:15])[CH3:16])[c:17]2[n:18][cH:19][cH:20][cH:21][c:22]2[n:23][n:24]1>>[NH:25]([CH2:26][c:27]1[c:28]([F:44])[c:29]([O:34][c:35]2[cH:36][c:37]([C:38]#[N:39])[cH:40][c:41]([Cl:43])[cH:42]2)[c:30]([Cl:33])[cH:31][cH:32]1)[C:58]([c:53]1[cH:52][c:51]2[c:50]3[c:49]([cH:57][cH:56][c:55]2[nH:54]1)[O:48][CH2:47][CH2:46][S:45]3)=[O:59]

Participants

9

Reactant 8

HCID 962WaterHCID 6228DimethylformamideHCID 8857Ethyl AcetateHCID 9886HexafluorophosphateHCID 81531DiisopropylethylamineHCID 4641409(Dimethylamino)-N,N-dimethyl(3H-(1,2,3)triazolo(4,5-b)pyridin-3-yloxy)methaniminiumHCID 594513923-{[3-(Aminomethyl)-6-chloro-2-fluorophenyl]oxy}-5-chlorobenzonitrileHCID 68485369HCID 68485369, compound

Product 1

HCID 59451603HCID 59451603, compound

Sources & evidence

ORD record
ord-2812b2c18ade4f04bfca1db5fa0f582a
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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