Hydrochloric Acid → 1-[4-[[3-(3-Chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]phenyl]piperidine-4-carboxylic acid

HRID 692057Notes

Reaction equation

HRID 692057 reaction equation
[CH2:53]1[O:54][CH2:55][CH2:56][CH2:57]1.[CH3:59][CH2:60][O:61][C:62]([CH3:63])=[O:64].[Cl:1][c:2]1[c:3]([F:48])[c:4]([CH:8]2[CH:9]([C:28](=[O:29])[NH:30][c:31]3[cH:32][cH:33][c:34]([N:37]4[CH2:38][CH2:39][CH:40]([C:43](=[O:44])[O:45][CH2:46][CH3:47])[CH2:41][CH2:42]4)[cH:35][cH:36]3)[NH:10][CH:11]([CH2:23][C:24]([CH3:25])([CH3:26])[CH3:27])[C:12]2([C:13]#[N:14])[c:15]2[c:16]([F:22])[cH:17][c:18]([Cl:21])[cH:19][cH:20]2)[cH:5][cH:6][cH:7]1.[ClH:52].[Li+:51].[OH-:50].[OH2:49].[OH2:58]>>[Cl:1][c:2]1[c:3]([F:48])[c:4]([CH:8]2[CH:9]([C:28](=[O:29])[NH:30][c:31]3[cH:32][cH:33][c:34]([N:37]4[CH2:38][CH2:39][CH:40]([C:43](=[O:44])[OH:45])[CH2:41][CH2:42]4)[cH:35][cH:36]3)[NH:10][CH:11]([CH2:23][C:24]([CH3:25])([CH3:26])[CH3:27])[C:12]2([C:13]#[N:14])[c:15]2[c:16]([F:22])[cH:17][c:18]([Cl:21])[cH:19][cH:20]2)[cH:5][cH:6][cH:7]1

Participants

8

Reactant 7

HCID 313Hydrochloric AcidHCID 961HydroxideHCID 962Water2×HCID 8028TetrahydrofuranHCID 8857Ethyl AcetateHCID 28486Lithium ionHCID 76022028HCID 76022028, compound

Product 1

HCID 760220291-[4-[[3-(3-Chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]phenyl]piperidine-4-carboxylic acid

Sources & evidence

ORD record
ord-5f0ba3f673554513bd77162329616401
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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