Potassium Cation → 6-tert-butyl-8-fluoro-2-(2-hydroxymethyl-3-{1-methyl-6-oxo-5-[1'-(2,2,2-trifluoro-ethyl)-1',2',3',4',5',6'-hexahydro-[3,4']bipyridinyl-6-ylamino]-1,6-dihydro-pyridazin-3-yl}-phenyl)-2H-phthalazin-1-one

HRID 1122929Notes

Reaction equation

HRID 1122929 reaction equation
[C:1]([CH3:2])([CH3:3])([CH3:4])[c:5]1[cH:6][c:7]2[cH:8][n:9][n:10](-[c:17]3[c:18]([CH2:44][OH:45])[c:19](-[c:23]4[n:24][n:25]([CH3:43])[c:26](=[O:42])[c:27]([NH:29][c:30]5[n:31][cH:32][c:33]([CH:36]6[CH2:37][CH2:38][NH:39][CH2:40][CH2:41]6)[cH:34][cH:35]5)[cH:28]4)[cH:20][cH:21][cH:22]3)[c:11](=[O:16])[c:12]2[c:13]([F:15])[cH:14]1.[C:46](=[O:47])([O-:48])[O-:49].[CH3:65][CH2:66][O:67][C:68]([CH3:69])=[O:70].[F:52][C:53]([F:54])([F:55])[S:56]([O:57][CH2:58][C:59]([F:60])([F:61])[F:62])(=[O:63])=[O:64].[K+:50].[K+:51].[O:71]=[CH:72][N:73]([CH3:74])[CH3:75].[OH2:76]>>[C:1]([CH3:2])([CH3:3])([CH3:4])[c:5]1[cH:6][c:7]2[cH:8][n:9][n:10](-[c:17]3[c:18]([CH2:44][OH:45])[c:19](-[c:23]4[n:24][n:25]([CH3:43])[c:26](=[O:42])[c:27]([NH:29][c:30]5[n:31][cH:32][c:33]([CH:36]6[CH2:37][CH2:38][N:39]([CH2:58][C:59]([F:60])([F:61])[F:62])[CH2:40][CH2:41]6)[cH:34][cH:35]5)[cH:28]4)[cH:20][cH:21][cH:22]3)[c:11](=[O:16])[c:12]2[c:13]([F:15])[cH:14]1

Participants

8

Reactant 7

HCID 813Potassium Cation2×HCID 962WaterHCID 6228DimethylformamideHCID 8857Ethyl AcetateHCID 19660Carbonate IonHCID 803662,2,2-Trifluoroethyl trifluoromethanesulfonateHCID 566563386-tert-butyl-8-fluoro-2-(2-(hydroxymethyl)-3-(1-methyl-6-oxo-5-(5-(piperidin-4-yl)pyridin-2-ylamino)-1,6-dihydropyridazin-3-yl)phenyl)phthalazin-1(2H)-one

Product 1

HCID 566558126-tert-butyl-8-fluoro-2-(2-hydroxymethyl-3-{1-methyl-6-oxo-5-[1'-(2,2,2-trifluoro-ethyl)-1',2',3',4',5',6'-hexahydro-[3,4']bipyridinyl-6-ylamino]-1,6-dihydro-pyridazin-3-yl}-phenyl)-2H-phthalazin-1-one

Sources & evidence

ORD record
ord-047959691ee64adf82fb85b00c988c0f
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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