Sodium ion → (4,4-Difluorocyclohexyl)-[2,5-dimethyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone

HRID 146965

Reaction equation

HRID 146965 reaction equation
[CH3:1][CH:2]1[N:3]([c:9]2[n:10][n:11][c:12](-[c:19]3[cH:20][cH:21][cH:22][cH:23][cH:24]3)[c:13]3[c:14]2[cH:15][n:16][cH:17][cH:18]3)[CH2:4][CH:5]([CH3:8])[NH:6][CH2:7]1.[CH3:25][CH2:26][N:27]=[C:28]=[N:29][CH2:30][CH2:31][CH2:32][N:33]([CH3:34])[CH3:35].[F:36][C:37]1([F:46])[CH2:38][CH2:39][CH:40]([C:43](=[O:44])[OH:45])[CH2:41][CH2:42]1.[Na+:57].[Na+:58].[O-:59][C:60](=[O:61])[O-:62].[O:63]=[CH:64][N:65]([CH3:66])[CH3:67].[n:47]1[c:48]2[c:49]([n:50][cH:51][cH:52][cH:53]2)[n:54]([OH:55])[n:56]1>>[CH3:1][CH:2]1[N:3]([c:9]2[n:10][n:11][c:12](-[c:19]3[cH:20][cH:21][cH:22][cH:23][cH:24]3)[c:13]3[c:14]2[cH:15][n:16][cH:17][cH:18]3)[CH2:4][CH:5]([CH3:8])[N:6]([C:43]([CH:40]2[CH2:39][CH2:38][C:37]([F:36])([F:46])[CH2:42][CH2:41]2)=[O:44])[CH2:7]1

Participants

8

Reactant 7

HCID 923Sodium ion2×HCID 6228DimethylformamideHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 19660Carbonate IonHCID 181649HOAtHCID 27791364,4-Difluorocyclohexanecarboxylic acidHCID 576576004-(2,5-Dimethylpiperazin-1-yl)-1-phenylpyrido[3,4-d]pyridazine

Product 1

HCID 68931203(4,4-Difluorocyclohexyl)-[2,5-dimethyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone

Sources & evidence

ORD record
ord-451a9bf6aa3f49af8d71b32f4487836e
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Linked notes

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