N-DESMETHYL ENTRECTINIB

Details

Stereochemistry	ACHIRAL
Molecular Formula	C30H32F2N6O2
Molecular Weight	546.6109
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

FC1=CC(CC2=CC=C3NN=C(NC(=O)C4=C(NC5CCOCC5)C=C(C=C4)N6CCNCC6)C3=C2)=CC(F)=C1

InChI

InChIKey=SKXAZUOZHANICG-UHFFFAOYSA-N

InChI=1S/C30H32F2N6O2/c31-21-14-20(15-22(32)17-21)13-19-1-4-27-26(16-19)29(37-36-27)35-30(39)25-3-2-24(38-9-7-33-8-10-38)18-28(25)34-23-5-11-40-12-6-23/h1-4,14-18,23,33-34H,5-13H2,(H2,35,36,37,39)

HIDE SMILES / InChI

Molecular Formula	C30H32F2N6O2
Molecular Weight	546.6109
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Thu Jul 06 20:47:52 UTC 2023` Edited by `admin` on `Thu Jul 06 20:47:52 UTC 2023`
Record UNII	RHW80OZE1E
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

N-DESMETHYL ENTRECTINIB

Common Name

English

N-(5-((3,5-DIFLUOROPHENYL)METHYL)-1H-INDAZOL-3-YL)-4-(1-PIPERAZINYL)-2-((TETRAHYDRO-2H-PYRAN-4-YL)AMINO)BENZAMIDE

Systematic Name

English

ENTRECTINIB METABOLITE M5

Common Name

English

BENZAMIDE, N-(5-((3,5-DIFLUOROPHENYL)METHYL)-1H-INDAZOL-3-YL)-4-(1-PIPERAZINYL)-2-((TETRAHYDRO-2H-PYRAN-4-YL)AMINO)-

Systematic Name

English

Code System Code Type Description

FDA UNII

RHW80OZE1E

Created by admin on Thu Jul 06 20:47:53 UTC 2023 , Edited by admin on Thu Jul 06 20:47:53 UTC 2023

PRIMARY

PUBCHEM

25176014

Created by admin on Thu Jul 06 20:47:53 UTC 2023 , Edited by admin on Thu Jul 06 20:47:53 UTC 2023

PRIMARY

CAS

1108743-80-1

Created by admin on Thu Jul 06 20:47:53 UTC 2023 , Edited by admin on Thu Jul 06 20:47:53 UTC 2023

PRIMARY

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Name	Property Type	Amount	Referenced Substance	Defining	Parameters	References
Biological Half-life	PHARMACOKINETIC

Volume of Distribution	PHARMACOKINETIC

blood‐to‐plasma ratio	PHARMACOKINETIC