N-DESMETHYL REGORAFENIB N-OXIDE

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	MOL RATIO 1 MOL RATIO (average)

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical
Record UNII	2JAO521NBP
Record Status	`Validated (UNII)`
Record Version

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

PRIMARY

CAS

835621-12-0

PRIMARY

FDA UNII

2JAO521NBP

PRIMARY

EPA CompTox

DTXSID601106621

PRIMARY

Related Record Type Details


					24T2A1DOYB

REGORAFENIB ANHYDROUS

PARENT -> METABOLITE ACTIVE

Comments:

AT STEADY STATE

Interaction Type:

MAJOR

Qualification:

PLASMA

Amount:

MOLE PERCENT OF AMOUNT ADMINISTERED 6.3 % (average)