Hydrochloric Acid → 5-O-tert-butyl 1-O-methyl 2-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanedioate

HRID 1551315Notes

Reaction equation

HRID 1551315 reaction equation
[CH3:68][O:69][C:70]([CH:71]([NH2:72])[CH2:73][CH2:74][C:75](=[O:76])[O:77][C:78]([CH3:79])([CH3:80])[CH3:81])=[O:82].[CH:58]([N:59]([CH2:60][CH3:61])[CH:62]([CH3:63])[CH3:64])([CH3:65])[CH3:66].[ClH:67].[ClH:83].[F:1][c:2]1[cH:3][c:4]([O:5][c:6]2[cH:7][c:8](-[c:12]3[cH:13][c:14]([C:17](=[O:18])[OH:19])[cH:15][nH:16]3)[n:9][cH:10][cH:11]2)[cH:20][cH:21][c:22]1[NH:23][C:24](=[O:25])[NH:26][c:27]1[cH:28][c:29]([CH3:33])[cH:30][cH:31][cH:32]1.[O:84]=[CH:85][N:86]([CH3:87])[CH3:88].[OH2:89].[P-:34]([F:35])([F:36])([F:37])([F:38])([F:39])[F:40].[n:41]1([O:42][C:43]([N:44]([CH3:45])[CH3:46])=[N+:47]([CH3:48])[CH3:49])[c:50]2[n:51][cH:52][cH:53][cH:54][c:55]2[n:56][n:57]1>>[F:1][c:2]1[cH:3][c:4]([O:5][c:6]2[cH:7][c:8](-[c:12]3[cH:13][c:14]([C:17](=[O:18])[NH:72][CH:71]([C:70]([O:69][CH3:68])=[O:82])[CH2:73][CH2:74][C:75](=[O:76])[O:77][C:78]([CH3:79])([CH3:80])[CH3:81])[cH:15][nH:16]3)[n:9][cH:10][cH:11]2)[cH:20][cH:21][c:22]1[NH:23][C:24](=[O:25])[NH:26][c:27]1[cH:28][c:29]([CH3:33])[cH:30][cH:31][cH:32]1

Participants

9

Reactant 8

HCID 313Hydrochloric Acid2×HCID 962WaterHCID 6228DimethylformamideHCID 9886HexafluorophosphateHCID 81531DiisopropylethylamineHCID 36180555-Tert-butyl 1-methyl 2-aminopentanedioateHCID 4641409(Dimethylamino)-N,N-dimethyl(3H-(1,2,3)triazolo(4,5-b)pyridin-3-yloxy)methaniminiumHCID 510009635-{4-[3-fluoro-4-({[(3-methylphenyl)amino]carbonyl}amino)phenoxy]pyridin-2-yl}-1H-pyrrole-3-carboxylic acid

Product 1

HCID 670427525-O-tert-butyl 1-O-methyl 2-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanedioate

Sources & evidence

ORD record
ord-2c0714b99818401c949472f3cd0f3df4
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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