U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ACHIRAL
Molecular Formula C20H12ClF4N3O4
Molecular Weight 469.774
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 4-(4-((4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL)CARBAMOYLAMINO)-3-FLUORO-PHENOXY)PYRIDINE-2-CARBOXYLIC ACID

SMILES

OC(=O)C1=NC=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=C1

InChI

InChIKey=BZESFMLUNMTDFR-UHFFFAOYSA-N
InChI=1S/C20H12ClF4N3O4/c21-14-3-1-10(7-13(14)20(23,24)25)27-19(31)28-16-4-2-11(8-15(16)22)32-12-5-6-26-17(9-12)18(29)30/h1-9H,(H,29,30)(H2,27,28,31)

HIDE SMILES / InChI
Molecular Formula C20H12ClF4N3O4
Molecular Weight 469.774
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

Unknown
139,594
Substance Class Chemical
Record UNII
ZU2HG2Y956
Record Status Validated (UNII)
Record Version
Name Type Language
4-(4-((4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL)CARBAMOYLAMINO)-3-FLUORO-PHENOXY)PYRIDINE-2-CARBOXYLIC ACID
Systematic Name English
2-PYRIDINECARBOXYLIC ACID, 4-(4-((((4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL)AMINO)CARBONYL)AMINO)-3-FLUOROPHENOXY)-
Common Name English
REGORAFENIB METABOLITE M6
Common Name English
Code System Code Type Description
FDA UNII
ZU2HG2Y956 PRIMARY
CAS
1187945-05-6 PRIMARY
PUBCHEM
49842244 PRIMARY
Related Record Type Details
Structure of REGORAFENIB ANHYDROUS
PARENT -> METABOLITE INACTIVE
NIH
NCATS
PRIVACY ACT
ACCESSIBILITY
DISCLAIMER
HHS VULNERABILITY DISCLOSURE
For language access assistance, contact the NCATS Public Information Officer
National Center for Advancing Translational Sciences (NCATS),
6701 Democracy Boulevard, Bethesda MD 20892-4874 • 301-594-8966