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Regorafenib

CAT: 1299-RM-R071800-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-R071800-03Size:50 mg
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CAS Number
755037-03-7
Synonyms
4- (4- (3- (4-chloro-3- (trifluoromethyl) phenyl) ureido) -3-fluorophenoxy) -N-methylpicolinamide
Molecular Formula
C21H15ClF4N4O3
Molecular Weight
482.82
Target Alternative Name
Regorafenib
Product Name Synonym
4- (4- (3- (4-chloro-3- (trifluoromethyl) phenyl) ureido) -3-fluorophenoxy) -N-methylpicolinamide

Chemical Information

Regorafenib

Regorafenib is a pyridinecarboxamide obtained by condensation of 4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]pyridine-2-carboxylic acid with methylamine. Used for for the treatment of metastatic colorectal cancer in patients who have previously received chemotherapy, anti-EGFR or anti-VEGF therapy. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor and a hepatotoxic agent. It is a member of phenylureas, a pyridinecarboxamide, an aromatic ether, a member of monochlorobenzenes, a member of (trifluoromethyl)benzenes and a member of monofluorobenzenes.

CAS Number755037-03-7
PubChem CID11167602
IUPAC Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
Molecular FormulaC21H15ClF4N4O3
Molecular Weight482.8
XLogP4.2
Topological Polar Surface Area92.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity686
SMILES
CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F
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)
InChIKey
FNHKPVJBJVTLMP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Regorafenib
CAS: 755037-03-7
CID: 11167602
Formula: C21H15ClF4N4O3
MW: 482.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight482.8
XLogP34.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass482.0768807
Monoisotopic Mass482.0768807
Topological Polar Surface Area92.4 Ų
Heavy Atom Count33
Formal Charge0
Complexity686
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
A8236-50Regorafenib

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