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

HRID 1129203Notes

Reaction equation

HRID 1129203 reaction equation
[C:1](=[O:2])([CH3:3])[C:4]1([CH:8]([CH3:9])[O:10][CH:11]2[CH2:12][CH2:13][CH:14]([n:17]3[c:18]4[n:19]([c:20]([CH2:40][CH2:41][CH3:42])[c:21]([CH2:24][c:25]5[c:26]([F:39])[cH:27][c:28](-[c:31]6[c:32]([C:37]#[N:38])[cH:33][cH:34][cH:35][cH:36]6)[cH:29][cH:30]5)[c:22]3=[O:23])[n:43][cH:44][n:45]4)[CH2:15][CH2:16]2)[CH2:5][CH2:6][CH2:7]1.[C:61](=[O:62])([O-:63])[OH:64].[CH:73]([Cl:74])([Cl:75])[Cl:76].[F:48][C:49]([F:50])([F:52])[C:53](=[O:51])[O:54][C:55](=[O:56])[C:57]([F:58])([F:59])[F:60].[Na+:65].[Na+:71].[Na+:72].[OH:46][OH:47].[S:66]([O-:67])([O-:68])(=[O:69])=[S:70]>>[C:4]1([CH:8]([CH3:9])[O:10][CH:11]2[CH2:12][CH2:13][CH:14]([n:17]3[c:18]4[n:19]([c:20]([CH2:40][CH2:41][CH3:42])[c:21]([CH2:24][c:25]5[c:26]([F:39])[cH:27][c:28](-[c:31]6[c:32]([C:37]#[N:38])[cH:33][cH:34][cH:35][cH:36]6)[cH:29][cH:30]5)[c:22]3=[O:23])[n:43][cH:44][n:45]4)[CH2:15][CH2:16]2)([OH:51])[CH2:5][CH2:6][CH2:7]1

Participants

8

Reactant 7

HCID 769Bicarbonate IonHCID 784Hydrogen PeroxideHCID 923Sodium ion3×HCID 1084Thiosulfate ionHCID 6212ChloroformHCID 9845Trifluoroacetic anhydrideHCID 670094684'-[(4-{4-[1-(1-Acetylcyclobutyl)ethoxy]cyclohexyl]-5-oxo-7-propyl-4,5-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl}-3'-fluorobiphenyl-2-carbonitrile

Product 1

HCID 670090483'-Fluoro-4'-[(4-{trans-4-[1-(1-hydroxycyclobutyl)ethoxy]cyclohexyl}-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-88def59ba9ae4899ba6c6a0dbef42f3b
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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