INCB 3284 dimesylate
HIT212671503
sdf文件结构编辑类似物检索
HIT ID: HIT212671503
Cas No: 887401-93-6
分子式: C28H39F3N4O10S2
分子量: 712.75
常用名: INCB 3284 dimesylate
氢键受体数 (HBA): 6
氢键供体数 (HBD): 3
LogP: 2.0668814
IUPAC: N-[(3R)-1-[(1r,4r)-4-hydroxy-4-(6-methoxypyridin-3-yl)cyclohexyl]pyrrolidin-3-yl]-2-{[3-(trifluoromethyl)phenyl]formamido}acetamide; bis(methanesulfonic acid)
IUPAC: N-[(3R)-1-[(1r,4r)-4-hydroxy-4-(6-methoxypyridin-3-yl)cyclohexyl]pyrrolidin-3-yl]-2-{[3-(trifluoromethyl)phenyl]formamido}acetamide; bis(methanesulfonic acid)
SMILES: CS(O)(=O)=O.CS(O)(=O)=O.COc1ccc(cn1)[C@]1(O)CC[C@@H](CC1)N1CC[C@H](C1)NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F |wU:28.30,22.24,18.16,wD:18.17,(18.32,-1.54,;18.32,,;19.86,,;18.32,1.54,;16.78,,;,-8.97,;,-7.43,;1.54,-7.43,;,-5.89,;-1.54,-7.43,;13.04,3.52,;11.54,3.9,;10.47,2.79,;8.98,3.16,;7.91,2.05,;8.33,.57,;9.83,.2,;10.9,1.31,;7.26,-.53,;8.54,-1.4,;6.36,.71,;4.83,.55,;4.2,-.86,;5.11,-2.1,;6.64,-1.94,;2.67,-1.02,;1.9,-2.35,;.39,-2.03,;.23,-.5,;1.64,.13,;-1.1,.27,;-2.44,-.5,;-2.44,-2.04,;-3.77,.27,;-5.1,-.5,;-6.44,.27,;-6.44,1.81,;-7.77,-.5,;-7.77,-2.04,;-9.1,-2.81,;-10.44,-2.04,;-10.44,-.5,;-9.1,.27,;-11.77,.27,;-13.11,1.04,;-11,1.6,;-12.54,-1.06,)|
SMILES: CS(O)(=O)=O.CS(O)(=O)=O.COc1ccc(cn1)[C@]1(O)CC[C@@H](CC1)N1CC[C@H](C1)NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F |wU:28.30,22.24,18.16,wD:18.17,(18.32,-1.54,;18.32,,;19.86,,;18.32,1.54,;16.78,,;,-8.97,;,-7.43,;1.54,-7.43,;,-5.89,;-1.54,-7.43,;13.04,3.52,;11.54,3.9,;10.47,2.79,;8.98,3.16,;7.91,2.05,;8.33,.57,;9.83,.2,;10.9,1.31,;7.26,-.53,;8.54,-1.4,;6.36,.71,;4.83,.55,;4.2,-.86,;5.11,-2.1,;6.64,-1.94,;2.67,-1.02,;1.9,-2.35,;.39,-2.03,;.23,-.5,;1.64,.13,;-1.1,.27,;-2.44,-.5,;-2.44,-2.04,;-3.77,.27,;-5.1,-.5,;-6.44,.27,;-6.44,1.81,;-7.77,-.5,;-7.77,-2.04,;-9.1,-2.81,;-10.44,-2.04,;-10.44,-.5,;-9.1,.27,;-11.77,.27,;-13.11,1.04,;-11,1.6,;-12.54,-1.06,)|
InChI key: PNPNUHKICDECDH-FBLZNNLISA-N
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