Acetone → N-(4-(4-chloro-1H-imidazol-1-yl)-3-methoxyphenyl)-9-(4-(2,2-difluoroethoxy)phenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

HRID 1541997Notes

Reaction equation

HRID 1541997 reaction equation
[CH3:40][C:41](=[O:42])[CH3:43].[Cl:1][CH2:2][CH2:3][CH2:4][CH2:5][CH:6]([c:7]1[cH:8][cH:9][c:10]([O:13][CH2:14][CH:15]([F:16])[F:17])[cH:11][cH:12]1)[c:18]1[n:19][c:20]([NH:23][c:24]2[cH:25][c:26]([O:36][CH3:37])[c:27](-[n:30]3[cH:31][n:32][c:33]([Cl:35])[cH:34]3)[cH:28][cH:29]2)[n:21][nH:22]1.[I-:39].[Na+:38]>>[CH2:2]1[CH2:3][CH2:4][CH2:5][CH:6]([c:7]2[cH:8][cH:9][c:10]([O:13][CH2:14][CH:15]([F:16])[F:17])[cH:11][cH:12]2)[c:18]2[n:19][c:20]([NH:23][c:24]3[cH:25][c:26]([O:36][CH3:37])[c:27](-[n:30]4[cH:31][n:32][c:33]([Cl:35])[cH:34]4)[cH:28][cH:29]3)[n:21][n:22]21

Participants

5

Reactant 4

HCID 180AcetoneHCID 923Sodium ionHCID 30165Iodide IonHCID 866499405-(5-chloro-1-(4-(2,2-difluoroethoxy)phenyl)pentyl)-N-(4-(4-chloro-1H-imidazol-1-yl)-3-methoxyphenyl)-1H-1,2,4-triazol-3-amine

Product 1

HCID 58110154N-(4-(4-chloro-1H-imidazol-1-yl)-3-methoxyphenyl)-9-(4-(2,2-difluoroethoxy)phenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

Sources & evidence

ORD record
ord-dc13d7d150814522816bd8fc9f35ea52
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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