3,3-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)piperidine → tert-butyl 2-(2,6-difluorophenyl)-4-(5-(3,3-difluoropiperidin-1-yl)-1-methyl-1H-pyrazol-4-ylcarbamoyl)thiazol-5-ylcarbamate

반응식

[C:18]([CH3:19])([CH3:20])([CH3:21])[O:22][C:23](=[O:24])[NH:25][c:26]1[c:27]([C:39](=[O:40])[OH:41])[n:28][c:29](-[c:31]2[c:32]([F:38])[cH:33][cH:34][cH:35][c:36]2[F:37])[s:30]1.[F:1][C:2]1([F:17])[CH2:3][N:4]([c:8]2[c:9]([N+:14]([O-:15])=[O:16])[cH:10][n:11][n:12]2[CH3:13])[CH2:5][CH2:6][CH2:7]1>>[F:1][C:2]1([F:17])[CH2:3][N:4]([c:8]2[c:9]([NH:14][C:39]([c:27]3[c:26]([NH:25][C:23]([O:22][C:18]([CH3:19])([CH3:20])[CH3:21])=[O:24])[s:30][c:29](-[c:31]4[c:32]([F:38])[cH:33][cH:34][cH:35][c:36]4[F:37])[n:28]3)=[O:40])[cH:10][n:11][n:12]2[CH3:13])[CH2:5][CH2:6][CH2:7]1

참가 물질

반응물 2

HCID 584649783,3-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)piperidine

HCID 674381985-((Tert-butoxycarbonyl)amino)-2-(2,6-difluorophenyl)thiazole-4-carboxylic acid

생성물 1

HCID 67437761tert-butyl 2-(2,6-difluorophenyl)-4-(5-(3,3-difluoropiperidin-1-yl)-1-methyl-1H-pyrazol-4-ylcarbamoyl)thiazol-5-ylcarbamate

출처 및 근거

ORD 기록: ord-889af3bc84f84cb39fac8416d859ac7c
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D

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