Bicarbonate Ion → 3'-Fluoro-4'-{[4-(cis-3-hydroxycyclobutyl)-2-methyl-5-oxo-7-propyl-4,5-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl}biphenyl-2-carbonitrile

HRID 1224488Notes

Reaction equation

HRID 1224488 reaction equation
[C:1](=[O:2])([CH3:3])[CH:4]1[CH2:5][CH:6]([n:8]2[c:9]3[n:10]([c:11]([CH2:31][CH2:32][CH3:33])[c:12]([CH2:15][c:16]4[c:17]([F:30])[cH:18][c:19](-[c:22]5[c:23]([C:28]#[N:29])[cH:24][cH:25][cH:26][cH:27]5)[cH:20][cH:21]4)[c:13]2=[O:14])[n:34][c:35]([CH3:37])[n:36]3)[CH2:7]1.[C:53](=[O:54])([O-:55])[OH:56].[CH:65]([Cl:66])([Cl:67])[Cl:68].[F:40][C:41]([F:42])([F:44])[C:45](=[O:43])[O:46][C:47](=[O:48])[C:49]([F:50])([F:51])[F:52].[Na+:57].[Na+:63].[Na+:64].[OH:38][OH:39].[S:58]([O-:59])([O-:60])(=[O:61])=[S:62]>>[CH:4]1([OH:43])[CH2:5][CH:6]([n:8]2[c:9]3[n:10]([c:11]([CH2:31][CH2:32][CH3:33])[c:12]([CH2:15][c:16]4[c:17]([F:30])[cH:18][c:19](-[c:22]5[c:23]([C:28]#[N:29])[cH:24][cH:25][cH:26][cH:27]5)[cH:20][cH:21]4)[c:13]2=[O:14])[n:34][c:35]([CH3:37])[n:36]3)[CH2:7]1

Participants

8

Reactant 7

HCID 769Bicarbonate IonHCID 784Hydrogen PeroxideHCID 923Sodium ion3×HCID 1084Thiosulfate ionHCID 6212ChloroformHCID 9845Trifluoroacetic anhydrideHCID 67010018HCID 67010018, compound

Product 1

HCID 670089153'-Fluoro-4'-{[4-(cis-3-hydroxycyclobutyl)-2-methyl-5-oxo-7-propyl-4,5-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl}biphenyl-2-carbonitrile

Sources & evidence

ORD record
ord-6638cfb098f245a5b4e200549d1e7912
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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