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regorafenib

Properties Image MNX_ID MNXM80644 reference chebi:68647 formula C21H15ClF4N4O3 global charge 0 mol weight 482.821 InChIKey FNHKPVJBJVTLMP-UHFFFAOYSA-N InChI InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32) SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 MNX internals InChI (mnx) InChI=1/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32) SMILES (mnx) [CH3:1][NH:27][C:19]([c:18]1[cH:10][c:13]([O:33][c:12]2[cH:3][cH:5][c:17]([NH:30][C:20]([NH:29][c:11]3[cH:2][cH:4][c:15]([Cl:22])[c:14]([C:21]([F:24])([F:25])[F:26])[cH:8]3)=[O:32])[c:16]([F:23])[cH:9]2)[cH:6][cH:7][n:28]1)=[O:31]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 2 in models (compartimentalized) 0

Similar chemical compounds in external resources

Identifier	Description
reactome:R-ALL-9657514 CHEBI:68647 chebi:68647 FNHKPVJBJVTLMP-UHFFFAOYSA-N	regorafenib 4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide BAY 73-4506 Regorafenibum regorafenibum
kegg.drug:D10138 keggD:D10138 FNHKPVJBJVTLMP-UHFFFAOYSA-N	Regorafenib (USAN/INN) Stivarga (TN)
hmdb:HMDB0257137 FNHKPVJBJVTLMP-UHFFFAOYSA-N	Regorafenib 4-(4-(((4-chloro-3-(Trifluoromethyl)phenyl)carbamoyl)amino)-3-fluorophenoxy)-N-methylpyridine-2-carboxamide 4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide BAY 73-4506 Regorafenibum Stivarga regorafenib
vmhM:regfnb vmhM:regfnb vmhmetabolite:regfnb vmhmetabolite:regfnb FNHKPVJBJVTLMP-UHFFFAOYSA-N	Regorafenib 4-(4-(((4-chloro-3-(Trifluoromethyl)phenyl)carbamoyl)amino)-3-fluorophenoxy)-N-methylpyridine-2-carboxamide BAY 73-4506 Regorafenibum Stivarga
envipath:...875b7465c21e envipathM:...875b7465c21e FNHKPVJBJVTLMP-UHFFFAOYSA-N	compound 0041506
keggD:M_D10138 vmhM:M_regfnb	secondary/obsolete/fantasy identifier