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Acetate → 3-fluoro-N-[[1-(2-methoxyethyl)-4-pyridin-4-ylpiperidin-4-yl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide

HRID 88856
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HRID 88856 반응식
[C:55]([BH3-:56])#[N:57].[CH2:66]1[O:67][CH2:68][CH2:69][CH2:70]1.[CH3:38][O:39][CH2:40][CH:41]=[O:42].[CH3:48][O:49][CH:50]([O:51][CH3:52])[O:53][CH3:54].[CH3:64][OH:65].[F:1][c:2]1[c:3]([C:22](=[O:23])[NH:24][CH2:25][C:26]2([c:32]3[cH:33][cH:34][n:35][cH:36][cH:37]3)[CH2:27][CH2:28][NH:29][CH2:30][CH2:31]2)[n:4][cH:5][cH:6][c:7]1[S:8][c:9]1[cH:10][n:11][c:12]([NH:14][c:15]2[n:16][cH:17][cH:18][c:19]([CH3:21])[cH:20]2)[s:13]1.[K+:47].[Na+:58].[Na+:63].[O-:43][C:44]([CH3:45])=[O:46].[O-:59][C:60]([OH:61])=[O:62]>>[F:1][c:2]1[c:3]([C:22](=[O:23])[NH:24][CH2:25][C:26]2([c:32]3[cH:33][cH:34][n:35][cH:36][cH:37]3)[CH2:27][CH2:28][N:29]([CH2:41][CH2:40][O:39][CH3:38])[CH2:30][CH2:31]2)[n:4][cH:5][cH:6][c:7]1[S:8][c:9]1[cH:10][n:11][c:12]([NH:14][c:15]2[n:16][cH:17][cH:18][c:19]([CH3:21])[cH:20]2)[s:13]1
참가 물질출처 및 근거반응 노트

참가 물질

11

반응물 10

HCID 175AcetateHCID 769Bicarbonate IonHCID 813Potassium CationHCID 887MethanolHCID 923Sodium Ion2회HCID 8028TetrahydrofuranHCID 9005Trimethyl orthoformateHCID 91563Methoxyacetaldehyde
HCID 498716Cyano-borohydride
HCID 593214253-fluoro-4-(2-(4-methylpyridin-2-ylamino)thiazol-5-ylthio)-N-((4-(pyridin-4-yl)piperidin-4-yl)methyl)picolinamide

생성물 1

HCID 593214323-fluoro-N-[[1-(2-methoxyethyl)-4-pyridin-4-ylpiperidin-4-yl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide

출처 및 근거

ORD 기록
ord-3aa8bd117ba4486597b1105e5fa9166f
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI
10.1039/C8SC04228D

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