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CAS 920509-33-7

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Also known as: 920509-33-7, Schembl28690314, Ethyl n-[2-cyano-2-[2-[3,5-dichloro-4-[[1,6-dihydro-5-(1-methylethyl)-6-oxo-3-pyridazinyl]oxy]phenyl]hydrazinylidene]acetyl]carbamate, Resmetirom (mgl-3196) impurity 36, (e)-ethyl (2-cyano-2-(2-(3,5-dichloro-4-((5-isopropyl-6-oxo-1,6-dihydropyridazin-3-yl)oxy)phenyl)hydrazono)acetyl)carbamate, G63921

Molecular Formula

C₁₉H₁₈Cl₂N₆O₅

Molecular Weight

481.3 g/mol

InChI Key

VANUHXRYQXBKQJ-UHFFFAOYSA-N

1 2D Structure

CAS 920509-33-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl N-[2-cyano-2-[[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate

2.1.2 InChI

InChI=1S/C19H18Cl2N6O5/c1-4-31-19(30)23-18(29)14(8-22)25-24-10-5-12(20)16(13(21)6-10)32-15-7-11(9(2)3)17(28)27-26-15/h5-7,9,24H,4H2,1-3H3,(H,27,28)(H,23,29,30)

2.1.3 InChI Key

VANUHXRYQXBKQJ-UHFFFAOYSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 920509-33-7

2. Schembl28690314

3. Ethyl N-[2-cyano-2-[2-[3,5-dichloro-4-[[1,6-dihydro-5-(1-methylethyl)-6-oxo-3-pyridazinyl]oxy]phenyl]hydrazinylidene]acetyl]carbamate

4. Resmetirom (mgl-3196) Impurity 36

5. (e)-ethyl (2-cyano-2-(2-(3,5-dichloro-4-((5-isopropyl-6-oxo-1,6-dihydropyridazin-3-yl)oxy)phenyl)hydrazono)acetyl)carbamate

6. G63921

2.3 Create Date

2024-03-13

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₁₈Cl₂N₆O₅
Molecular Weight	481.3 g/mol
XLogP3	4.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	8
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	154
Heavy Atom Count	32
Formal Charge	0
Complexity	882
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently Bonded Unit Count	1

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