Water → HCID 178474065, compound

HRID 1115977Notes

Reaction equation

HRID 1115977 reaction equation
[C:25]([CH3:26])(=[O:27])[NH:28][c:29]1[cH:30][c:31]2[c:32]([nH:33][c:34]([C:36](=[O:37])[OH:38])[n:35]2)[cH:39][cH:40]1.[CH3:75][CH2:76][O:77][C:78](=[O:79])[CH3:80].[CH:61]([N:62]([CH2:63][CH3:64])[CH:65]([CH3:66])[CH3:67])([CH3:68])[CH3:69].[NH2:41][CH2:42][c:43]1[c:44]([F:60])[c:45]([O:50][c:51]2[cH:52][c:53]([C:54]#[N:55])[cH:56][c:57]([Cl:59])[cH:58]2)[c:46]([Cl:49])[cH:47][cH:48]1.[O:70]=[CH:71][N:72]([CH3:73])[CH3:74].[OH2:81].[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>>[C:25]([CH3:26])(=[O:27])[NH:28][c:29]1[cH:30][c:31]2[c:32]([nH:33][c:34]([C:36](=[O:38])[NH:41][CH2:42][c:43]3[c:44]([F:60])[c:45]([O:50][c:51]4[cH:52][c:53]([C:54]#[N:55])[cH:56][c:57]([Cl:59])[cH:58]4)[c:46]([Cl:49])[cH:47][cH:48]3)[n:35]2)[cH:39][cH:40]1

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 178474067HCID 178474067, compound

Product 1

HCID 178474065HCID 178474065, compound

Sources & evidence

ORD record
ord-23ef5f77162948ea9d8cbc4450c0de25
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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