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regorafenib hydrate

Properties

Image

Occurences in reactions

MNX_ID

MNXM160812

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

formula

C₂₁H₁₇ClF₄N₄O₄

charge

mass

500.08745

reference

chebi:68646

InChIKey

ZOPOQLDXFHBOIH-UHFFFAOYSA-N

InChI

InChI=1S/C21H15ClF4N4O3.H2O/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);1H2

SMILES

CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1.O

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:68646 chebi:68646	regorafenib hydrate 4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide monohydrate 4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide--water (1/1) Stivarga regorafenib monohydrate
kegg.drug:D10137 keggD:D10137	Regorafenib hydrate (JAN) Stivarga (TN)
keggD:M_D10137	secondary/obsolete/fantasy identifier