Propionyl bromide → N-[2-[4-[[3-butyl-5-oxo-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide

HRID 106922

반응식

HRID 106922 반응식
[C:49]([CH2:50][CH3:51])(=[O:52])[Br:53].[CH2:54]1[CH2:55][CH2:56][C:57]2=[N:62][CH2:61][CH2:60][CH2:59][N:58]2[CH2:63][CH2:64]1.[NH2:1][c:2]1[cH:3][cH:4][c:5]([C:45]([F:46])([F:47])[F:48])[c:6](-[n:8]2[n:9][c:10]([CH2:41][CH2:42][CH2:43][CH3:44])[n:11]([CH2:14][c:15]3[c:16]([F:40])[cH:17][c:18](-[c:21]4[c:22]([S:27]([NH:28][C:29]([c:30]5[c:31]([Cl:36])[cH:32][cH:33][cH:34][cH:35]5)=[O:37])(=[O:38])=[O:39])[cH:23][cH:24][cH:25][cH:26]4)[cH:19][cH:20]3)[c:12]2=[O:13])[cH:7]1>>[NH:1]([c:2]1[cH:3][cH:4][c:5]([C:45]([F:46])([F:47])[F:48])[c:6](-[n:8]2[n:9][c:10]([CH2:41][CH2:42][CH2:43][CH3:44])[n:11]([CH2:14][c:15]3[c:16]([F:40])[cH:17][c:18](-[c:21]4[c:22]([S:27]([NH:28][C:29]([c:30]5[c:31]([Cl:36])[cH:32][cH:33][cH:34][cH:35]5)=[O:37])(=[O:38])=[O:39])[cH:23][cH:24][cH:25][cH:26]4)[cH:19][cH:20]3)[c:12]2=[O:13])[cH:7]1)[C:49]([CH2:50][CH3:51])=[O:52]

참가 물질

4

반응물 3

HCID 69018Propionyl bromideHCID 811841,8-Diazabicyclo(5.4.0)undec-7-eneHCID 199394462-[5-amino-2-(trifluoromethyl)phenyl]-5-n-butyl-4-[[2'-[N-(2-chlorobenzoyl)sulfamoyl]-3-fluorobiphenyl-4-yl]methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

생성물 1

HCID 10395335N-[2-[4-[[3-butyl-5-oxo-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide

출처 및 근거

ORD 기록
ord-ad57e08b99b847408b9ffa717e8be8b8
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

연결된 노트

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