Hydrochloric Acid → [5-[[1-(Cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[2-(4-fluoroanilino)-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

HRID 2148470Notes

Reaction equation

HRID 2148470 reaction equation
[CH:2]1([S:5](=[O:6])(=[O:7])[NH:8][C:9](=[O:10])[C:11]2([NH:16][C:17](=[O:18])[CH:19]3[CH2:20][CH:21]([O:24][C:25](=[O:26])[N:27]4[CH2:28][c:29]5[cH:30][cH:31][cH:32][c:33]([F:36])[c:34]5[CH2:35]4)[CH2:22][NH:23]3)[CH:12]([CH:14]=[CH2:15])[CH2:13]2)[CH2:3][CH2:4]1.[CH:76]([N:77]([CH2:78][CH3:79])[CH:80]([CH3:81])[CH3:82])([CH3:83])[CH3:84].[Cl:91][CH2:92][Cl:93].[ClH:1].[F:37][c:38]1[cH:39][cH:40][c:41]([NH:44][CH:45]([C:46](=[O:47])[OH:48])[CH:49]([CH3:50])[CH3:51])[cH:42][cH:43]1.[K+:90].[OH2:94].[P-:52]([F:53])([F:54])([F:55])([F:56])([F:57])[F:58].[S:85](=[O:86])(=[O:87])([OH:88])[O-:89].[n:59]1([O:60][C:61]([N:62]([CH3:63])[CH3:64])=[N+:65]([CH3:66])[CH3:67])[c:68]2[n:69][cH:70][cH:71][cH:72][c:73]2[n:74][n:75]1>>[CH:2]1([S:5](=[O:6])(=[O:7])[NH:8][C:9](=[O:10])[C:11]2([NH:16][C:17](=[O:18])[CH:19]3[CH2:20][CH:21]([O:24][C:25](=[O:26])[N:27]4[CH2:28][c:29]5[cH:30][cH:31][cH:32][c:33]([F:36])[c:34]5[CH2:35]4)[CH2:22][N:23]3[C:46]([CH:45]([NH:44][c:41]3[cH:40][cH:39][c:38]([F:37])[cH:43][cH:42]3)[CH:49]([CH3:50])[CH3:51])=[O:47])[CH:12]([CH:14]=[CH2:15])[CH2:13]2)[CH2:3][CH2:4]1

Participants

11

Reactant 10

HCID 313Hydrochloric AcidHCID 813Potassium CationHCID 962WaterHCID 6344DichloromethaneHCID 9886HexafluorophosphateHCID 61778Sulfate, hydrogenHCID 81531DiisopropylethylamineHCID 4641409(Dimethylamino)-N,N-dimethyl(3H-(1,2,3)triazolo(4,5-b)pyridin-3-yloxy)methaniminiumHCID 204827962-((4-Fluorophenyl)amino)-3-methylbutanoic acidHCID 76593696[5-[[1-(Cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

Product 1

HCID 74389983[5-[[1-(Cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[2-(4-fluoroanilino)-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

Sources & evidence

ORD record
ord-97129ee716dd46f29e69040778ecc50c
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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