Hydrochloric Acid → HCID 53380355, compound

HRID 1134044Notes

Reaction equation

HRID 1134044 reaction equation
[CH2:32]([N:33]([CH:34]([CH3:35])[CH3:36])[CH:37]([CH3:38])[CH3:39])[CH3:40].[ClH:55].[F:1][c:2]1[c:3](-[c:22]2[cH:23][c:24]([C:25](=[O:26])[OH:27])[cH:28][cH:29][c:30]2[CH3:31])[cH:4][cH:5][c:6]2[c:7]1[c:8]([C:18]([NH:19][CH3:20])=[O:21])[c:9](-[c:11]1[cH:12][cH:13][c:14]([F:17])[cH:15][cH:16]1)[o:10]2.[F:80][C:81]([F:82])([F:83])[C:84]([OH:85])=[O:86].[O:87]=[CH:88][N:89]([CH3:90])[CH3:91].[P-:56]([F:57])([F:58])([F:59])([F:60])([F:61])[F:62].[n:41]1[c:42]([C:51]2([NH2:54])[CH2:52][CH2:53]2)[cH:43][cH:44][c:45]2[cH:46][cH:47][cH:48][n:49][c:50]12.[n:63]1([O:64][C:65]([N:66]([CH3:67])[CH3:68])=[N+:69]([CH3:70])[CH3:71])[c:72]2[n:73][cH:74][cH:75][cH:76][c:77]2[n:78][n:79]1>>[F:1][c:2]1[c:3](-[c:22]2[cH:23][c:24]([C:25](=[O:26])[NH:54][C:51]3([c:42]4[n:41][c:50]5[c:45]([cH:44][cH:43]4)[cH:46][cH:47][cH:48][n:49]5)[CH2:52][CH2:53]3)[cH:28][cH:29][c:30]2[CH3:31])[cH:4][cH:5][c:6]2[c:7]1[c:8]([C:18]([NH:19][CH3:20])=[O:21])[c:9](-[c:11]1[cH:12][cH:13][c:14]([F:17])[cH:15][cH:16]1)[o:10]2

Participants

9

Reactant 8

HCID 313Hydrochloric AcidHCID 6228DimethylformamideHCID 6422Trifluoroacetic acidHCID 9886HexafluorophosphateHCID 81531DiisopropylethylamineHCID 4641409(Dimethylamino)-N,N-dimethyl(3H-(1,2,3)triazolo(4,5-b)pyridin-3-yloxy)methaniminiumHCID 58430950HCID 58430950, compoundHCID 592756803-(4-Fluoro-2-(4-fluorophenyl)-3-(methylcarbamoyl)benzofuran-5-yl)-4-methylbenzoic acid

Product 1

HCID 53380355HCID 53380355, compound

Sources & evidence

ORD record
ord-531d5f3feab64cacbbc6e8d9da2e8217
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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