Ammonia → 3-Amino-1-(3-(trifluoromethyl)-5,6-dihydro(1,2,4)triazolo(4,3-a)pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one

HRID 96206Notes

Reaction equation

HRID 96206 reaction equation
[BH4-:1].[CH2:42]1[O:43][CH2:44][CH2:45][CH2:46]1.[CH:48]([OH:49])([CH3:50])[CH3:51].[NH3:41].[Na+:2].[O:13]=[C:14]([CH:15]=[C:16]([CH2:17][c:18]1[c:19]([F:26])[cH:20][c:21]([F:25])[c:22]([F:24])[cH:23]1)[NH2:27])[N:28]1[CH2:29][c:30]2[n:31]([c:34]([C:37]([F:38])([F:39])[F:40])[n:35][n:36]2)[CH2:32][CH2:33]1.[OH2:47].[c:3]1([S:4]([OH:5])(=[O:6])=[O:7])[cH:8][cH:9][cH:10][cH:11][cH:12]1>>[O:13]=[C:14]([CH2:15][CH:16]([CH2:17][c:18]1[c:19]([F:26])[cH:20][c:21]([F:25])[c:22]([F:24])[cH:23]1)[NH2:27])[N:28]1[CH2:29][c:30]2[n:31]([c:34]([C:37]([F:38])([F:39])[F:40])[n:35][n:36]2)[CH2:32][CH2:33]1

Participants

9

Reactant 8

HCID 222AmmoniaHCID 923Sodium ionHCID 962WaterHCID 3776IsopropanolHCID 7371Benzenesulfonic AcidHCID 8028TetrahydrofuranHCID 28123BorohydrideHCID 534002733-Amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)but-2-en-1-one

Product 1

HCID 113066913-Amino-1-(3-(trifluoromethyl)-5,6-dihydro(1,2,4)triazolo(4,3-a)pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one

Sources & evidence

ORD record
ord-6b9c7d6e8be44f4586fcfab1dab11dc3
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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