Water → 1,1-dimethylethyl (2-{[({4-chloro-3-[(3-chloro-5-cyanophenyl)oxy]-2-fluorophenyl}methyl)amino]carbonyl}-1H-indol-5-yl)carbamate

HRID 1232931Notes

Reaction equation

HRID 1232931 reaction equation
[CH3:45][C:46]([CH3:47])([CH3:48])[O:49][C:50](=[O:51])[NH:52][c:53]1[cH:54][c:55]2[cH:56][c:57]([C:62](=[O:63])[OH:64])[nH:58][c:59]2[cH:60][cH:61]1.[CH3:79][CH2:80][O:81][C:82]([CH3:83])=[O:84].[CH:65]([N:66]([CH2:67][CH3:68])[CH:69]([CH3:70])[CH3:71])([CH3:72])[CH3:73].[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:74]=[CH:75][N:76]([CH3:77])[CH3:78].[OH2:85].[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:62]([c:57]1[cH:56][c:55]2[cH:54][c:53]([NH:52][C:50]([O:49][C:46]([CH3:45])([CH3:47])[CH3:48])=[O:51])[cH:61][cH:60][c:59]2[nH:58]1)=[O:63]

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 158871475-(((tert-butoxy)carbonyl)amino)-1H-indole-2-carboxylic acidHCID 594513923-{[3-(Aminomethyl)-6-chloro-2-fluorophenyl]oxy}-5-chlorobenzonitrile

Product 1

HCID 594514661,1-dimethylethyl (2-{[({4-chloro-3-[(3-chloro-5-cyanophenyl)oxy]-2-fluorophenyl}methyl)amino]carbonyl}-1H-indol-5-yl)carbamate

Sources & evidence

ORD record
ord-18a577640d504572b5484e02f90847a3
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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