Water → 1,1,1-Trifluoro-2-[4-[2-(pyrrolo[2,3-b]pyrazin-5-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol

HRID 1152879

반응식

HRID 1152879 반응식
[C:43](=[O:44])([O-:45])[O-:46].[CH3:1][S:2]([O:3][CH2:6][CH:7]1[N:8]([c:21]2[cH:22][cH:23][c:24]([C:27]([C:28]([F:29])([F:30])[F:31])([CH3:32])[OH:33])[cH:25][cH:26]2)[CH2:9][CH2:10][N:11]([S:13](=[O:14])(=[O:15])[c:16]2[s:17][cH:18][cH:19][cH:20]2)[CH2:12]1)(=[O:4])=[O:5].[CH3:49][C:50]#[N:51].[Cs+:47].[Cs+:48].[OH2:52].[n:34]1[c:35]2[c:36]([n:37][cH:38][cH:39]1)[nH:40][cH:41][cH:42]2>>[CH2:6]([CH:7]1[N:8]([c:21]2[cH:22][cH:23][c:24]([C:27]([C:28]([F:29])([F:30])[F:31])([CH3:32])[OH:33])[cH:25][cH:26]2)[CH2:9][CH2:10][N:11]([S:13](=[O:14])(=[O:15])[c:16]2[s:17][cH:18][cH:19][cH:20]2)[CH2:12]1)[n:40]1[c:36]2[c:35]([n:34][cH:39][cH:38][n:37]2)[cH:42][cH:41]1

참가 물질

7

반응물 6

HCID 962WaterHCID 6342AcetonitrileHCID 19660Carbonate IonHCID 104967Cesium cation2회HCID 53708035H-Pyrrolo[2,3-b]pyrazineHCID 86670324(4-(2-Thiophenylsulfonyl)-1-(4-(2,2,2-trifluoro-1-hydroxy-1-methylethyl)phenyl)-2-piperazinyl)methyl methanesulfonate

생성물 1

HCID 665825351,1,1-Trifluoro-2-[4-[2-(pyrrolo[2,3-b]pyrazin-5-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol

출처 및 근거

ORD 기록
ord-f07b685442124b46b4079502684924bf
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

연결된 노트

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