REGORAFENIB METABOLITE M7

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 Search

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

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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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