BAY-757495

Details

Stereochemistry	ACHIRAL
Molecular Formula	C21H15ClF4N4O4
Molecular Weight	498.815
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CNC(=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=NUCXNEKIESREQY-UHFFFAOYSA-N

InChI=1S/C21H15ClF4N4O4/c1-27-19(31)18-10-13(6-7-30(18)33)34-12-3-5-17(16(23)9-12)29-20(32)28-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,28,29,32)

HIDE SMILES / InChI

Molecular Formula	C21H15ClF4N4O4
Molecular Weight	498.815
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 09:09:55 UTC 2023` Edited by `admin` on `Sat Dec 16 09:09:55 UTC 2023`
Record UNII	A56AQ8HGJ9
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

BAY-757495

Common Name

English

REGORAFENIB METABOLITE M2

Common Name

English

4-(4-((4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL)CARBAMOYLAMINO)-3-FLUORO-PHENOXY)-N-METHYL-1-OXIDO-PYRIDIN-1-IUM-2-CARBOXAMIDE

Systematic Name

English

2-PYRIDINECARBOXAMIDE, 4-(4-((((4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL)AMINO)CARBONYL)AMINO)-3-FLUOROPHENOXY)-N-METHYL-, 1-OXIDE

Systematic Name

English

Code System Code Type Description

FDA UNII

A56AQ8HGJ9

Created by admin on Sat Dec 16 09:09:55 UTC 2023 , Edited by admin on Sat Dec 16 09:09:55 UTC 2023

PRIMARY

PUBCHEM

53491674

Created by admin on Sat Dec 16 09:09:55 UTC 2023 , Edited by admin on Sat Dec 16 09:09:55 UTC 2023

PRIMARY

CAS

835621-11-9

Created by admin on Sat Dec 16 09:09:55 UTC 2023 , Edited by admin on Sat Dec 16 09:09:55 UTC 2023

PRIMARY

Related Record Type Details


					24T2A1DOYB

REGORAFENIB ANHYDROUS

PARENT -> METABOLITE ACTIVE

Interaction Type:

MAJOR

Qualification:

PLASMA

Amount: