AG008TJC

1019206-88-2 | 4-[4-[[[[4-Chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]-3-fluorophenoxy]-N-methyl-2-pyridinecarboxamide hydrate

AG008TJC

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CAS Number	1019206-88-2
Catalog Number	AG008TJC(AGN-PC-0WNHEM)
Chemical Name	4-[4-[[[[4-Chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]-3-fluorophenoxy]-N-methyl-2-pyridinecarboxamide hydrate
IUPAC Name	4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;hydrate
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
InChI Key	ZOPOQLDXFHBOIH-UHFFFAOYSA-N
MDL Number	MFCD17170366
Molecular Formula	C21H17ClF4N4O4
Molecular Weight	500.8307
SMILES	O=C(NC1=CC=C(C(C(F)(F)F)=C1)Cl)NC2=CC=C(OC3=CC(C(NC)=O)=NC=C3)C=C2F.O
UNII	MGN125FS9D
Synonyms	regorafenib monohydrate, 1019206-88-2, Regorafenib hydrate, Regorafenib (monohydrate), UNII-MGN125FS9D, Regorafenib hydrate [JAN], MGN125FS9D, BAY 73-4506 monohydrate, AK544054, Stivarga (TN), Regorafenib hydrate (JAN), 4-[4-[[[[4-Chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]-3-fluorophenoxy]-N-methyl-2-pyridinecarboxamide 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), 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-n-methylpyridine-2-carboxamide;hydrate, SCHEMBL2554008, CHEBI:68646, KS-00000TOW, C21H15ClF4N4O3.H2O, DTXSID70144349, ZOPOQLDXFHBOIH-UHFFFAOYSA-N, BCP06668, 2680AH, HY-10331A, MFCD17170366, AKOS025401817, CS-1205, SB16820, 2-Pyridinecarboxamide, 4-(4-((((4-chloro-3-(trifluoromethyl)phenyl)amino)carbonyl)amino)-3-fluorophenoxy)-N-methyl-, hydrate (1:1), AC-25914, FT-0700517, D10137, W-5680, Regorafenib monohydrate pound BAY 73-4506 pound(c), 4-(4-(3-(4-chloro-3-(trifluoromethyl)phenyl)ureido)-3-fluorophenoxy)-N-methylpicolinamide hydrate, 4-{4-[({[4-chloro-3-(trifluoromethyl)-phenyl]amino}carbonyl)amino]-3-fluorophenoxy}-N-methylpyridine-2-carboxamide monohydrate, Stivarga, BAY 73-4506, A3751, A15218,

Complexity	686
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	500.087g/mol
Formal Charge	0
Heavy Atom Count	34
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	500.835g/mol
Monoisotopic Mass	500.087g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	93.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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