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Rusan Pharma: Over 30 years of specializing in the treatment of Addiction and Pain Management.

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Chemistry

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Also known as: Edg-5506, Sevasemten [inn], Jt5oyr0wuk, Schembl23528413, Hy-148799, Cs-0641165

Molecular Formula

C₁₆H₁₁F₄N₅O₂

Molecular Weight

381.28 g/mol

InChI Key

XFPJKQRXBAFXNK-UHFFFAOYSA-N

FDA UNII

JT5OYR0WUK

1 2D Structure

Sevasemten

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(5-fluoropyridin-3-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one

2.1.2 InChI

InChI=1S/C16H11F4N5O2/c17-12-3-10(4-21-7-12)8-25-14(26)2-1-13(24-25)11-5-22-15(23-6-11)27-9-16(18,19)20/h1-7H,8-9H2

2.1.3 InChI Key

XFPJKQRXBAFXNK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=O)N(N=C1C2=CN=C(N=C2)OCC(F)(F)F)CC3=CC(=CN=C3)F

2.2 Other Identifiers

2.2.1 UNII

JT5OYR0WUK

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Edg-5506

2. Sevasemten [inn]

3. Jt5oyr0wuk

4. Schembl23528413

5. Hy-148799

6. Cs-0641165

7. 2-[(5-fluoropyridin-3-yl)methyl]-6-[2-(2,2,2- Trifluoroethoxy)pyrimidin-5-yl]pyridazin-3(2h)-one

8. 2-[(5-fluoropyridin-3-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one

9. 2417395-15-2

2.4 Create Date

2020-08-12

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₁F₄N₅O₂
Molecular Weight	381.28 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	80.6
Heavy Atom Count	27
Formal Charge	0
Complexity	590
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