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Regorafenib metabolite M5

CAT: 0926-IR164115-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-IR164115-01Size:5 mg
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CAS Number
835621-12-0
Synonyms
Regorafenib metabolite M5 (N-oxide, N-desmethyl)
Smiles
O=C (Nc1ccc (cc1F) Oc1cc[n+] (c (c1) C (=O) N) [O-]) Nc1ccc (c (c1) C (F) (F) F) Cl
Molecular Formula
C20H13ClF4N4O4
Molecular Weight
484.79 g/mol
Controlled
No

Chemical Information

N-Desmethyl regorafenib N-oxide
CAS Number835621-12-0
PubChem CID53491673
IUPAC Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-1-oxidopyridin-1-ium-2-carboxamide
Molecular FormulaC20H13ClF4N4O4
Molecular Weight484.8
XLogP3.3
Topological Polar Surface Area119
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity703
SMILES
C1=CC(=C(C=C1NC(=O)NC2=C(C=C(C=C2)OC3=CC(=[N+](C=C3)[O-])C(=O)N)F)C(F)(F)F)Cl
InChI
InChI=1S/C20H13ClF4N4O4/c21-14-3-1-10(7-13(14)20(23,24)25)27-19(31)28-16-4-2-11(8-15(16)22)33-12-5-6-29(32)17(9-12)18(26)30/h1-9H,(H2,26,30)(H2,27,28,31)
InChIKey
JPEWXTSDCNCZOD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-Desmethyl regorafenib N-oxide
CAS: 835621-12-0
CID: 53491673
Formula: C20H13ClF4N4O4
MW: 484.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight484.8
XLogP33.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass484.0561453
Monoisotopic Mass484.0561453
Topological Polar Surface Area119 Ų
Heavy Atom Count33
Formal Charge0
Complexity703
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

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Alternative Products

CatalogName
CS-O-10714Regorafenib N-oxide (M2 Metabolite)
AR-R01317-01Regorafenib N-Glucuronide (M7 Metabolite)
AR-R01320-01N-Desmethyl Regorafenib N-Oxide (M5 Metabolite)
AR-R01318-01Regorafenib-13C-d3 N-Glucuronide (M7 Metabolite)
202436Regorafenib

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