Bicarbonate Ion → 4,4,4-trifluoro-N-(3-fluoro-4-(2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenyl)-3-(phenylamino)butanamide

HRID 168128Notes

Reaction equation

HRID 168128 reaction equation
[C:74](=[O:75])([OH:76])[O-:77].[CH3:79][N:80]([CH3:81])[CH:82]=[O:83].[CH:41]([N:42]([CH2:43][CH3:44])[CH:45]([CH3:46])[CH3:47])([CH3:48])[CH3:49].[F:1][c:2]1[cH:3][c:4]([NH2:24])[cH:5][cH:6][c:7]1[O:8][c:9]1[c:10]2[c:11]([n:12][cH:13][cH:14]1)[cH:15][c:16](-[c:18]1[n:19][cH:20][n:21]([CH3:23])[cH:22]1)[s:17]2.[F:25][C:26]([CH:27]([CH2:28][C:29](=[O:30])[OH:31])[NH:32][c:33]1[cH:34][cH:35][cH:36][cH:37][cH:38]1)([F:39])[F:40].[Na+:78].[P-:50]([F:51])([F:52])([F:53])([F:54])([F:55])[F:56].[n:57]1([O:58][C:59]([N:60]([CH3:61])[CH3:62])=[N+:63]([CH3:64])[CH3:65])[c:66]2[n:67][cH:68][cH:69][cH:70][c:71]2[n:72][n:73]1>>[F:1][c:2]1[cH:3][c:4]([NH:24][C:29]([CH2:28][CH:27]([C:26]([F:25])([F:39])[F:40])[NH:32][c:33]2[cH:34][cH:35][cH:36][cH:37][cH:38]2)=[O:30])[cH:5][cH:6][c:7]1[O:8][c:9]1[c:10]2[c:11]([n:12][cH:13][cH:14]1)[cH:15][c:16](-[c:18]1[n:19][cH:20][n:21]([CH3:23])[cH:22]1)[s:17]2

Participants

9

Reactant 8

HCID 769Bicarbonate IonHCID 923Sodium ionHCID 6228DimethylformamideHCID 9886HexafluorophosphateHCID 81531DiisopropylethylamineHCID 4641409(Dimethylamino)-N,N-dimethyl(3H-(1,2,3)triazolo(4,5-b)pyridin-3-yloxy)methaniminiumHCID 129902464,4,4-Trifluoro-3-(phenylamino)butanoic acidHCID 594245073-Fluoro-4-(2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)benzenamine

Product 1

HCID 250546004,4,4-trifluoro-N-(3-fluoro-4-(2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenyl)-3-(phenylamino)butanamide

Sources & evidence

ORD record
ord-10b95d2656b74a14b2dfe600b4a9023d
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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