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

Details

Stereochemistry ABSOLUTE
Molecular Formula C27H23ClF4N4O10
Molecular Weight 674.939
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 1-((4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL)(((2-FLUORO-4-((2-((METHYLAMINO)CARBONYL)-1-OXIDO-4-PYRIDINYL)OXY)PHENYL)AMINO)CARBONYL)AMINO)-1-DEOXY-.BETA.-D-GLUCOPYRANURONIC ACID

SMILES

CNC(=O)C1=[N+]([O-])C=CC(OC2=CC(F)=C(NC(=O)N([C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C4=CC=C(Cl)C(=C4)C(F)(F)F)C=C2)=C1

InChI

InChIKey=LOLUKXOUCZJFON-QMDPOKHVSA-N
InChI=1S/C27H23ClF4N4O10/c1-33-23(40)18-10-13(6-7-35(18)44)45-12-3-5-17(16(29)9-12)34-26(43)36(11-2-4-15(28)14(8-11)27(30,31)32)24-21(39)19(37)20(38)22(46-24)25(41)42/h2-10,19-22,24,37-39H,1H3,(H,33,40)(H,34,43)(H,41,42)/t19-,20-,21+,22-,24+/m0/s1

HIDE SMILES / InChI

Molecular Formula C27H23ClF4N4O10
Molecular Weight 674.939
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 08:53:10 UTC 2023
Edited
by admin
on Sat Dec 16 08:53:10 UTC 2023
Record UNII
6U6Y8H96HP
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
1-((4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL)(((2-FLUORO-4-((2-((METHYLAMINO)CARBONYL)-1-OXIDO-4-PYRIDINYL)OXY)PHENYL)AMINO)CARBONYL)AMINO)-1-DEOXY-.BETA.-D-GLUCOPYRANURONIC ACID
Systematic Name English
(2S,3S,4S,5R)-6-(4-CHLORO-N-((2-FLUORO-4-(2-(METHYLCARBAMOYL)-1-OXIDO-PYRIDIN-1-IUM-4-YL)OXY-PHENYL)CARBAMOYL)-3-(TRIFLUOROMETHYL)ANILINO)-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID
Systematic Name English
REGORAFENIB METABOLITE M8
Common Name English
.BETA.-D-GLUCOPYRANURONIC ACID, 1-((4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL)(((2-FLUORO-4-((2-((METHYLAMINO)CARBONYL)-1-OXIDO-4-PYRIDINYL)OXY)PHENYL)AMINO)CARBONYL)AMINO)-1-DEOXY-
Systematic Name English
Code System Code Type Description
CAS
2250106-07-9
Created by admin on Sat Dec 16 08:53:10 UTC 2023 , Edited by admin on Sat Dec 16 08:53:10 UTC 2023
PRIMARY
PUBCHEM
157010680
Created by admin on Sat Dec 16 08:53:10 UTC 2023 , Edited by admin on Sat Dec 16 08:53:10 UTC 2023
PRIMARY
FDA UNII
6U6Y8H96HP
Created by admin on Sat Dec 16 08:53:10 UTC 2023 , Edited by admin on Sat Dec 16 08:53:10 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE INACTIVE
MAJOR
URINE
PARENT -> METABOLITE INACTIVE
FECAL