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Chemical structure of N-desmethyl Regorafenib N-oxide

GC49686

N-desmethyl Regorafenib N-oxide

Also known as 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-1-oxidopyridin-1-ium-2-carboxamide

An active metabolite of regorafenib

ChemicalCAS835621-12-0MW484.8FormulaC20H13ClF4N4O4
CAS number
835621-12-0
Molecular weight
484.8
Formula
C20H13ClF4N4O4
Solubility
DMSO： soluble
InChIKey
JPEWXTSDCNCZOD-UHFFFAOYSA-N
Catalogue number
GC49686
Brand
GLPBIO
Computed properties PubChem CID 53491673 · XLogP 3.3 · TPSA 119 Ų · H-bond donors 3
XLogP
3.3
TPSA
119 Ų
H-bond donors
3
H-bond acceptors
8
Rotatable bonds
5
Heavy atoms
33

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

Computed descriptors from PubChem (CID 53491673), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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