Water → HCID 59451493, compound

HRID 1535531Notes

Reaction equation

HRID 1535531 reaction equation
[CH3:45][S:46][CH2:47][CH2:48][CH2:49][O:50][c:51]1[cH:52][c:53]2[cH:54][c:55]([C:60](=[O:61])[OH:62])[nH:56][c:57]2[cH:58][cH:59]1.[CH3:73][CH2:74][O:75][C:76]([CH3:77])=[O:78].[CH:63]([N:64]([CH2:65][CH3:66])[CH:67]([CH3:68])[CH3:69])([CH3:70])[CH3:71].[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:79]=[CH:80][N:81]([CH3:82])[CH3:83].[OH2:72].[P-:1]([F:2])([F:3])([F:4])([F:5])([F:6])[F:7].[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:60]([c:55]1[cH:54][c:53]2[cH:52][c:51]([O:50][CH2:49][CH2:48][CH2:47][S:46][CH3:45])[cH:59][cH:58][c:57]2[nH:56]1)=[O:61]

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 68480831HCID 68480831, compound

Product 1

HCID 59451493HCID 59451493, compound

Sources & evidence

ORD record
ord-91e303ef26e241ce90eb3b940825f51f
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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