4-(5-(4-CYANO-1H-IMIDAZOLE-2-CARBOXAMIDO)-6-(4,4-DIMETHYLCYCLOHEX-1-EN-1-YL)PYRIDIN-2-YL)-2,6,6-TRIMETHYLTETRAHYDRO-2H-PYRAN-2-CARBOXYLIC ACID

Details

Stereochemistry	MIXED
Molecular Formula	C27H33N5O4
Molecular Weight	491.582
Optical Activity	UNSPECIFIED
Defined Stereocenters	0 / 2
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 4-(5-(4-CYANO-1H-IMIDAZOLE-2-CARBOXAMIDO)-6-(4,4-DIMETHYLCYCLOHEX-1-EN-1-YL)PYRIDIN-2-YL)-2,6,6-TRIMETHYLTETRAHYDRO-2H-PYRAN-2-CARBOXYLIC ACID

Structure Search

SMILES

CC1(C)CCC(=CC1)C2=NC(=CC=C2NC(=O)C3=NC=C(N3)C#N)C4CC(C)(C)OC(C)(C4)C(O)=O

InChI

InChIKey=MZZYKYGSHDFBTD-UHFFFAOYSA-N

InChI=1S/C27H33N5O4/c1-25(2)10-8-16(9-11-25)21-20(32-23(33)22-29-15-18(14-28)30-22)7-6-19(31-21)17-12-26(3,4)36-27(5,13-17)24(34)35/h6-8,15,17H,9-13H2,1-5H3,(H,29,30)(H,32,33)(H,34,35)

HIDE SMILES / InChI

Molecular Formula	C27H33N5O4
Molecular Weight	491.582
Charge	0
Count

Stereochemistry	MIXED
Additional Stereochemistry	No
Defined Stereocenters	0 / 2
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 18:55:11 GMT 2023` Edited by `admin` on `Sat Dec 16 18:55:11 GMT 2023`
Record UNII	GD9M8H3V6H
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

4-(5-(4-CYANO-1H-IMIDAZOLE-2-CARBOXAMIDO)-6-(4,4-DIMETHYLCYCLOHEX-1-EN-1-YL)PYRIDIN-2-YL)-2,6,6-TRIMETHYLTETRAHYDRO-2H-PYRAN-2-CARBOXYLIC ACID

Systematic Name

English

2H-PYRAN-2-CARBOXYLIC ACID, 4-(5-(((5-CYANO-1H-IMIDAZOL-2-YL)CARBONYL)AMINO)-6-(4,4-DIMETHYL-1-CYCLOHEXEN-1-YL)-2-PYRIDINYL)TETRAHYDRO-2,6,6-TRIMETHYL-

Systematic Name

English

JNJ-40346527 METABOLITE M2

Code

English

Code System Code Type Description

CAS

1628418-36-9

Created by admin on Sat Dec 16 18:55:11 GMT 2023 , Edited by admin on Sat Dec 16 18:55:11 GMT 2023

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FDA UNII

GD9M8H3V6H

Created by admin on Sat Dec 16 18:55:11 GMT 2023 , Edited by admin on Sat Dec 16 18:55:11 GMT 2023

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PUBCHEM

86271514

Created by admin on Sat Dec 16 18:55:11 GMT 2023 , Edited by admin on Sat Dec 16 18:55:11 GMT 2023

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Related Record Type Details


					3NU609VYNF

EDICOTINIB

PARENT -> METABOLITE ACTIVE

Interaction Type:

IN-VIVO

Qualification:

Scientific Literature