Methanesulfonic Acid → Methanesulfonic Acid

HRID 1118675Notes

Reaction equation

HRID 1118675 reaction equation
[CH3:1][O:2][c:3]1[cH:4][c:5]([C:6](=[O:7])[N:8]2[CH2:9][C:10]([c:13]3[cH:14][c:15]([F:20])[c:16]([F:19])[cH:17][cH:18]3)([CH2:21][CH2:22][N:23]3[CH2:24][CH2:25][CH:26]([NH:29][c:30]4[n:31][c:32]5[c:33]([n:34]4[CH2:35][CH2:36][CH2:37][O:38][c:39]4[cH:40][cH:41][c:42]([F:45])[cH:43][cH:44]4)[cH:46][cH:47][cH:48][cH:49]5)[CH2:27][CH2:28]3)[CH2:11][CH2:12]2)[cH:50][c:51]([O:55][CH3:56])[c:52]1[O:53][CH3:54].[CH3:57][S:58]([OH:59])(=[O:60])=[O:61].[CH3:62][CH2:63][O:64][C:65](=[O:66])[CH3:67]>>[CH3:1][O:2][c:3]1[cH:4][c:5]([C:6](=[O:7])[N:8]2[CH2:9][C:10]([c:13]3[cH:14][c:15]([F:20])[c:16]([F:19])[cH:17][cH:18]3)([CH2:21][CH2:22][N:23]3[CH2:24][CH2:25][CH:26]([NH:29][c:30]4[n:31][c:32]5[c:33]([n:34]4[CH2:35][CH2:36][CH2:37][O:38][c:39]4[cH:40][cH:41][c:42]([F:45])[cH:43][cH:44]4)[cH:46][cH:47][cH:48][cH:49]5)[CH2:27][CH2:28]3)[CH2:11][CH2:12]2)[cH:50][c:51]([O:55][CH3:56])[c:52]1[O:53][CH3:54].[CH3:57][S:58](=[O:59])(=[O:60])[OH:61]

Participants

5

Reactant 3

HCID 6395Methanesulfonic AcidHCID 8857Ethyl AcetateHCID 98536791-(3,4,5-trimethoxybenzoyl)-3-(2-(4-(1-(3-(4-fluorophenoxy)propyl)-1H-benzimidazol-2-yl-amino)piperidin-1-yl)ethyl)-3-(3,4-difluorophenyl)pyrrolidine

Product 2

HCID 6395Methanesulfonic AcidHCID 98536791-(3,4,5-trimethoxybenzoyl)-3-(2-(4-(1-(3-(4-fluorophenoxy)propyl)-1H-benzimidazol-2-yl-amino)piperidin-1-yl)ethyl)-3-(3,4-difluorophenyl)pyrrolidine

Sources & evidence

ORD record
ord-0db43d80058b4060b4c82e139c74dfd9
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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