Hydrochloric Acid → HCID 178510655, compound

HRID 1557118Notes

Reaction equation

HRID 1557118 reaction equation
[CH3:78][CH2:79][O:80][C:81](=[O:82])[CH3:83].[CH:1]1([CH2:4][S:5](=[O:6])(=[O:7])[CH2:8][CH:9]([C:10](=[O:11])[OH:12])[NH:13][CH:14]([C:15]([O:16][c:17]2[cH:18][cH:19][c:20]([F:23])[cH:21][cH:22]2)([F:24])[F:25])[c:26]2[cH:27][cH:28][c:29]([F:32])[cH:30][cH:31]2)[CH2:2][CH2:3]1.[CH:64]([N:65]([CH:66]([CH3:67])[CH3:68])[CH2:69][CH3:70])([CH3:71])[CH3:72].[ClH:33].[NH2:34][C:35]1([C:38]#[N:39])[CH2:36][CH2:37]1.[O:73]=[CH:74][N:75]([CH3:76])[CH3:77].[P-:40]([F:41])([F:42])([F:43])([F:44])([F:45])[F:46].[n:47]1([O:48][C:49]([N:50]([CH3:51])[CH3:52])=[N+:53]([CH3:54])[CH3:55])[c:56]2[n:57][cH:58][cH:59][cH:60][c:61]2[n:62][n:63]1>>[CH:1]1([CH2:4][S:5](=[O:6])(=[O:7])[CH2:8][CH:9]([C:10](=[O:11])[NH:34][C:35]2([C:38]#[N:39])[CH2:36][CH2:37]2)[NH:13][CH:14]([C:15]([O:16][c:17]2[cH:18][cH:19][c:20]([F:23])[cH:21][cH:22]2)([F:24])[F:25])[c:26]2[cH:27][cH:28][c:29]([F:32])[cH:30][cH:31]2)[CH2:2][CH2:3]1

Participants

9

Reactant 8

HCID 313Hydrochloric AcidHCID 6228DimethylformamideHCID 8857Ethyl AcetateHCID 9886HexafluorophosphateHCID 81531DiisopropylethylamineHCID 5568881-AminocyclopropanecarbonitrileHCID 4641409(Dimethylamino)-N,N-dimethyl(3H-(1,2,3)triazolo(4,5-b)pyridin-3-yloxy)methaniminiumHCID 178525649HCID 178525649, compound

Product 1

HCID 178510655HCID 178510655, compound

Sources & evidence

ORD record
ord-3ea3d6eea3534550948ddbbfa0df6c74
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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