Hydrochloric Acid → 2-[4-[[5-Fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)amino]pyridin-2-yl]amino]pyrazol-1-yl]acetic acid

HRID 1126353Notes

Reaction equation

HRID 1126353 reaction equation
[CH2:82]1[O:83][CH2:84][CH2:85][O:86][CH2:87]1.[CH3:1][C:2]([CH3:3])([O-:4])[CH3:5].[CH3:40][C:41]1([CH3:42])[c:43]2[cH:44][cH:45][cH:46][c:47]([P:48]([c:49]3[cH:50][cH:51][cH:52][cH:53][cH:54]3)[c:55]3[cH:56][cH:57][cH:58][cH:59][cH:60]3)[c:61]2[O:62][c:63]2[c:64]1[cH:65][cH:66][cH:67][c:68]2[P:69]([c:70]1[cH:71][cH:72][cH:73][cH:74][cH:75]1)[c:76]1[cH:77][cH:78][cH:79][cH:80][cH:81]1.[Cl:19][c:20]1[n:21][cH:22][c:23]([F:39])[c:24]([NH:26][c:27]2[cH:28][cH:29][cH:30][c:31]3[c:36]2[C:35](=[O:37])[N:34]([CH3:38])[CH2:33][CH2:32]3)[cH:25]1.[ClH:7].[ClH:8].[NH2:9][c:10]1[cH:11][n:12][n:13]([CH2:15][C:16](=[O:17])[OH:18])[cH:14]1.[Na+:6].[O:108]=[C:109]([CH:110]=[CH:111][c:112]1[cH:113][cH:114][cH:115][cH:116][cH:117]1)[CH:118]=[CH:119][c:120]1[cH:121][cH:122][cH:123][cH:124][cH:125]1.[O:126]=[C:127]([CH:128]=[CH:129][c:130]1[cH:131][cH:132][cH:133][cH:134][cH:135]1)[CH:136]=[CH:137][c:138]1[cH:139][cH:140][cH:141][cH:142][cH:143]1.[O:90]=[C:91]([CH:92]=[CH:93][c:94]1[cH:95][cH:96][cH:97][cH:98][cH:99]1)[CH:100]=[CH:101][c:102]1[cH:103][cH:104][cH:105][cH:106][cH:107]1.[Pd:88].[Pd:89]>>[NH:9]([c:10]1[cH:11][n:12][n:13]([CH2:15][C:16](=[O:17])[OH:18])[cH:14]1)[c:20]1[n:21][cH:22][c:23]([F:39])[c:24]([NH:26][c:27]2[cH:28][cH:29][cH:30][c:31]3[c:36]2[C:35](=[O:37])[N:34]([CH3:38])[CH2:33][CH2:32]3)[cH:25]1

Participants

10

Reactant 9

HCID 313Hydrochloric Acid2×HCID 923Sodium ionHCID 23938Palladium2×HCID 312751,4-DioxaneHCID 95417Dibenzylidene acetone3×HCID 6360441,1'-(9,9-Dimethyl-9H-xanthene-4,5-diyl)bis(1,1-diphenylphosphine)HCID 45749132-Methylpropan-2-olateHCID 195766552-(4-amino-1H-pyrazol-1-yl)acetic acidHCID 866551428-[(2-Chloro-5-fluoropyridin-4-yl)amino]-2-methyl-3,4-dihydroisoquinolin-1-one

Product 1

HCID 670754132-[4-[[5-Fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)amino]pyridin-2-yl]amino]pyrazol-1-yl]acetic acid

Sources & evidence

ORD record
ord-4ff2fbaaaa8a430e9dbd7f736c3b86b9
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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