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

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

Structure Search

SMILES

CNC(=O)C1=CC(OC2=CC=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(F)=C2)=CC=[N+]1[O-]

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

Approval Year

Name

Type

Language

REGORAFENIB METABOLITE M8

Preferred Name

English

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

.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 Mon Mar 31 22:21:43 GMT 2025 , Edited by admin on Mon Mar 31 22:21:43 GMT 2025

PRIMARY

PUBCHEM

157010680

Created by admin on Mon Mar 31 22:21:43 GMT 2025 , Edited by admin on Mon Mar 31 22:21:43 GMT 2025

PRIMARY

FDA UNII