Mavodelpar

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Also known as: Ppar, A agonist, Ren-001 free acid, I9kp509k31, 942594-93-6, Mavodelpar

Molecular Formula

C₃₁H₃₀FNO₅

Molecular Weight

515.6 g/mol

InChI Key

UAQOKKXVCNQHIP-IPPBACCNSA-N

FDA UNII

I9KP509K31

1 2D Structure

Mavodelpar

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid

2.1.2 InChI

InChI=1S/C31H30FNO5/c1-23-21-28(12-13-30(23)38-22-31(34)35)37-18-14-29(26-8-10-27(32)11-9-26)25-6-4-24(5-7-25)3-2-15-33-16-19-36-20-17-33/h4-14,21H,15-20,22H2,1H3,(H,34,35)/b29-14+

2.1.3 InChI Key

UAQOKKXVCNQHIP-IPPBACCNSA-N

2.1.4 Canonical SMILES

CC1=C(C=CC(=C1)OCC=C(C2=CC=C(C=C2)C#CCN3CCOCC3)C4=CC=C(C=C4)F)OCC(=O)O

2.1.5 Isomeric SMILES

CC1=C(C=CC(=C1)OC/C=C(\C2=CC=C(C=C2)C#CCN3CCOCC3)/C4=CC=C(C=C4)F)OCC(=O)O

2.2 Other Identifiers

2.2.1 UNII

I9KP509K31

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Ppar

2. A Agonist

3. Ren-001 Free Acid

4. I9kp509k31

5. 942594-93-6

6. Mavodelpar

7. Mavodelpar [inn]

8. Unii-i9kp509k31

9. Schembl1746564

10. Hy-112597

11. Cs-0058426

12. (4-{[(2e)-3-(4-fluorophenyl)-3-{4-[3-(morpholin-4- Yl)prop-1-yn-1-yl]phenyl}prop-2-en-1-yl]oxy}-2- Methylphenoxy)acetic Acid

13. (e)-[4-[3-(4-fluorophenyl)-3-[4-[3-(morpholin-4-yl)propynyl]phenyl]allyloxy]-2-methyl-phenoxy]acetic Acid

14. 2-[4-[[(2e)-3-(4-fluorophenyl)-3-[4-[3-(4-morpholinyl)-1-propyn-1-yl]phenyl]-2-propen-1-yl]oxy]-2-methylphenoxy]acetic Acid

15. Acetic Acid, 2-(4-(((2e)-3-(4-fluorophenyl)-3-(4-(3-(4-morpholinyl)-1-propyn-1-yl)phenyl)-2-propen-1-yl)oxy)-2-methylphenoxy)-

2.4 Create Date

2008-01-07

3 Chemical and Physical Properties

Molecular Formula	C₃₁H₃₀FNO₅
Molecular Weight	515.6 g/mol
XLogP3	3.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	10
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	68.2
Heavy Atom Count	38
Formal Charge	0
Complexity	828
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1