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Details

Stereochemistry ABSOLUTE
Molecular Formula C27H23ClF4N4O9
Molecular Weight 658.94
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of REGORAFENIB METABOLITE M7

SMILES

CNC(=O)C1=NC=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=DCTLRMLSYWVRFB-QMDPOKHVSA-N
InChI=1S/C27H23ClF4N4O9/c1-33-23(40)18-10-13(6-7-34-18)44-12-3-5-17(16(29)9-12)35-26(43)36(11-2-4-15(28)14(8-11)27(30,31)32)24-21(39)19(37)20(38)22(45-24)25(41)42/h2-10,19-22,24,37-39H,1H3,(H,33,40)(H,35,43)(H,41,42)/t19-,20-,21+,22-,24+/m0/s1

HIDE SMILES / InChI

Molecular Formula C27H23ClF4N4O9
Molecular Weight 658.94
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 09:09:56 GMT 2023
Edited
by admin
on Sat Dec 16 09:09:56 GMT 2023
Record UNII
4VV7F8M5U9
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
REGORAFENIB METABOLITE M7
Common Name English
.BETA.-D-GLUCOPYRANURONIC ACID, 1-((4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL)(((2-FLUORO-4-((2-((METHYLAMINO)CARBONYL)-4-PYRIDINYL)OXY)PHENYL)AMINO)CARBONYL)AMINO)-1-DEOXY-
Systematic Name English
1-((4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL)(((2-FLUORO-4-((2-((METHYLAMINO)CARBONYL)-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)-4-PYRIDYL)OXY)PHENYL)CARBAMOYL)-3-(TRIFLUOROMETHYL)ANILINO)-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID
Systematic Name English
Code System Code Type Description
CAS
2232228-54-3
Created by admin on Sat Dec 16 09:09:56 GMT 2023 , Edited by admin on Sat Dec 16 09:09:56 GMT 2023
PRIMARY
PUBCHEM
145996739
Created by admin on Sat Dec 16 09:09:56 GMT 2023 , Edited by admin on Sat Dec 16 09:09:56 GMT 2023
PRIMARY
FDA UNII
4VV7F8M5U9
Created by admin on Sat Dec 16 09:09:56 GMT 2023 , Edited by admin on Sat Dec 16 09:09:56 GMT 2023
PRIMARY
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