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Also known as: Tel9243a3n, 2669009-92-9, Refchem:1077327, Atebimetinib [inn], Schembl25143927, Schembl31103740

Molecular Formula

C₂₃H₂₇FN₄O₆S

Molecular Weight

506.5 g/mol

InChI Key

VGDONWMTHHBKMZ-UHFFFAOYSA-N

FDA UNII

TEL9243A3N

1 2D Structure

Atebimetinib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-[(dimethylamino)methyl]-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate

2.1.2 InChI

InChI=1S/C23H27FN4O6S/c1-25-35(31,32)26-19-8-6-7-14(21(19)24)11-17-18(13-27(2)3)16-10-9-15(33-23(30)28(4)5)12-20(16)34-22(17)29/h6-10,12,25-26H,11,13H2,1-5H3

2.1.3 InChI Key

VGDONWMTHHBKMZ-UHFFFAOYSA-N

2.2 Other Identifiers

2.2.1 UNII

TEL9243A3N

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Tel9243a3n

2. 2669009-92-9

3. Refchem:1077327

4. Atebimetinib [inn]

5. Schembl25143927

6. Schembl31103740

7. Ex-a13927

8. 4-[(dimethylamino)methyl]-3-({2-fluoro-3-[(methylsulfamoyl)amino]phenyl}methyl)-2-oxo-2h-1-benzopyran-7-yl Dimethylcarbamate

9. 4-[(dimethylamino)methyl]-3-[[2-fluoro-3-[[(methylamino)sulfonyl]amino]phenyl]methyl]-2-oxo-2h-1-benzopyran-7-yl N,n-dimethylcarbamate

10. Carbamic Acid, N,n-dimethyl-, 4-[(dimethylamino)methyl]-3-[[2-fluoro-3-[[(methylamino)sulfonyl]amino]phenyl]methyl]-2-oxo-2h-1-benzopyran-7-yl Ester

2.4 Create Date

2023-05-30

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₇FN₄O₆S
Molecular Weight	506.5 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	9
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	126
Heavy Atom Count	35
Formal Charge	0
Complexity	919
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1