Sodium ion → 1-[5-(3-[(2,2,2-Trifluoroethyl)amino]-5-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}phenyl)-1,3-thiazol-2-yl]cyclobutanol

HRID 158507Notes

Reaction equation

HRID 158507 reaction equation
[Br:36][c:37]1[cH:38][n:39][c:40]([C:42]2([OH:46])[CH2:43][CH2:44][CH2:45]2)[s:41]1.[C:47](=[O:48])([O-:49])[O-:50].[CH3:1][C:2]1([CH3:3])[C:4]([CH3:5])([CH3:6])[O:7][B:8]([c:9]2[cH:10][c:11]([NH:21][c:22]3[n:23][cH:24][cH:25][c:26]([C:28]([F:29])([F:30])[F:31])[n:27]3)[cH:12][c:13]([NH:15][CH2:16][C:17]([F:18])([F:19])[F:20])[cH:14]2)[O:32]1.[Cl:33][CH2:34][Cl:35].[Na+:51].[Na+:52].[O:53]1[CH2:54][CH2:55][O:56][CH2:57][CH2:58]1>>[c:9]1(-[c:37]2[cH:38][n:39][c:40]([C:42]3([OH:46])[CH2:43][CH2:44][CH2:45]3)[s:41]2)[cH:10][c:11]([NH:21][c:22]2[n:23][cH:24][cH:25][c:26]([C:28]([F:29])([F:30])[F:31])[n:27]2)[cH:12][c:13]([NH:15][CH2:16][C:17]([F:18])([F:19])[F:20])[cH:14]1

Participants

7

Reactant 6

HCID 923Sodium ion2×HCID 6344DichloromethaneHCID 19660Carbonate IonHCID 312751,4-DioxaneHCID 58456224HCID 58456224, compoundHCID 866730095-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)-N'-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine

Product 1

HCID 584564091-[5-(3-[(2,2,2-Trifluoroethyl)amino]-5-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}phenyl)-1,3-thiazol-2-yl]cyclobutanol

Sources & evidence

ORD record
ord-f8db533870a84d4798decf350032cdde
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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