Dichloromethane → 2-[[1-[4-(3-chloro-4-fluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)pentanamide

HRID 157220Notes

Reaction equation

HRID 157220 reaction equation
[Br:46][c:47]1[cH:48][cH:49][c:50]([CH:51]([NH:52][CH:53]([C:54]([NH:55][C:56]2([C:57]#[N:58])[CH2:59][CH2:60]2)=[O:61])[CH2:62][CH2:63][CH3:64])[C:65]([F:66])([F:67])[F:68])[cH:69][cH:70]1.[C:1](#[N:2])[C:3]1([NH:6][C:7]([CH:8]([NH:9][CH:10]([C:11]([F:12])([F:13])[F:14])[c:15]2[cH:16][cH:17][c:18](-[c:21]3[cH:22][cH:23][c:24]([S:25]([CH3:26])(=[O:27])=[O:28])[cH:29][cH:30]3)[cH:19][cH:20]2)[CH2:31][CH2:32][CH3:33])=[O:34])[CH2:4][CH2:5]1.[Cl:35][c:36]1[cH:37][c:38]([B:43]([OH:44])[OH:45])[cH:39][cH:40][c:41]1[F:42].[Cl:71][CH2:72][Cl:73]>>[C:1](#[N:2])[C:3]1([NH:6][C:7]([CH:8]([NH:9][CH:10]([C:11]([F:12])([F:13])[F:14])[c:15]2[cH:16][cH:17][c:18](-[c:38]3[cH:37][c:36]([Cl:35])[c:41]([F:42])[cH:40][cH:39]3)[cH:19][cH:20]2)[CH2:31][CH2:32][CH3:33])=[O:34])[CH2:4][CH2:5]1

Participants

5

Reactant 4

HCID 6344DichloromethaneHCID 27346603-Chloro-4-fluorophenylboronic Acid (contains varying amounts of Anhydride)HCID 723660032-[[1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)pentanamideHCID 178448936N-(1-cyanocyclopropyl)-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide

Product 1

HCID 1784489342-[[1-[4-(3-chloro-4-fluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)pentanamide

Sources & evidence

ORD record
ord-a321c2b332584d4f9d6bc4a2ba48b80d
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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