Regorafenib

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CAS Number

755037-03-7

Synonyms

4- (4- (3- (4-chloro-3- (trifluoromethyl) phenyl) ureido) -3-fluorophenoxy) -N-methylpicolinamide;4-[4-[[[[4-Chloro-3- (trifluoromethyl) phenyl]amino]carbonyl]amino]-3-fluorophenoxy]-N-methyl-2-pyridinecarboxamide; 4-[4-[N’- (4-Chloro-3-trifluoromethylphenyl) ureido]-3-fluorophenoxy]pyridine-2-carboxylic Acid Methylamide

Molecular Formula

C21H15ClF4N4O3

Molecular Weight

482.83

API Name

Regorafenib

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 Number	755037-03-7
PubChem CID	11167602
IUPAC Name	4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
Molecular Formula	C21H15ClF4N4O3
Molecular Weight	482.8
XLogP	4.2
Topological Polar Surface Area	92.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Heavy Atom Count	33
Formal Charge	0
Complexity	686

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

CAS: 755037-03-7

CID: 11167602

Formula: C21H15ClF4N4O3

MW: 482.8

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	482.8
XLogP3	4.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	482.0768807
Monoisotopic Mass	482.0768807
Topological Polar Surface Area	92.4 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	686
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
202436	Regorafenib

Regorafenib

Chemical Information

Alternative Products

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