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Details

Stereochemistry ACHIRAL
Molecular Formula C20H13ClF4N4O4
Molecular Weight 484.788
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of N-DESMETHYL REGORAFENIB N-OXIDE

SMILES

NC(=O)C1=[N+]([O-])C=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=C1

InChI

InChIKey=JPEWXTSDCNCZOD-UHFFFAOYSA-N
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)

HIDE SMILES / InChI

Molecular Formula C20H13ClF4N4O4
Molecular Weight 484.788
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 08:53:07 UTC 2023
Edited
by admin
on Sat Dec 16 08:53:07 UTC 2023
Record UNII
2JAO521NBP
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
N-DESMETHYL REGORAFENIB N-OXIDE
Common Name English
BAY-818752
Common Name English
REGORAFENIB METABOLITE M5
Common Name English
4-(4-((4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL)CARBAMOYLAMINO)-3-FLUORO-PHENOXY)-1-OXIDO-PYRIDIN-1-IUM-2-CARBOXAMIDE
Systematic Name English
2-PYRIDINECARBOXAMIDE, 4-(4-((((4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL)AMINO)CARBONYL)AMINO)-3-FLUOROPHENOXY)-, 1-OXIDE
Systematic Name English
Code System Code Type Description
PUBCHEM
53491673
Created by admin on Sat Dec 16 08:53:07 UTC 2023 , Edited by admin on Sat Dec 16 08:53:07 UTC 2023
PRIMARY
CAS
835621-12-0
Created by admin on Sat Dec 16 08:53:07 UTC 2023 , Edited by admin on Sat Dec 16 08:53:07 UTC 2023
PRIMARY
FDA UNII
2JAO521NBP
Created by admin on Sat Dec 16 08:53:07 UTC 2023 , Edited by admin on Sat Dec 16 08:53:07 UTC 2023
PRIMARY
EPA CompTox
DTXSID601106621
Created by admin on Sat Dec 16 08:53:07 UTC 2023 , Edited by admin on Sat Dec 16 08:53:07 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE ACTIVE
AT STEADY STATE
MAJOR
PLASMA