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Regorafenib

CAT: 0127-BUP17780-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP17780-01Size:5 mg
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CAS Number
755037-03-7
Synonyms
BAY 73-4506, Fluoro-Sorafenib
Purity
=98%
Smiles
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)c(F)c2)ccn1

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
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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
202436Regorafenib

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