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Also known as: 1959588-75-0, Chiglitazar sodium, (+/-)-, 95ky7g69xv, Dl-tyrosine, o-(2-(9h-carbazol-9-yl)ethyl)-n-(2-(4-fluorobenzoyl)phenyl)-, sodium, Tyrosine, o-(2-(9h-carbazol-9-yl)ethyl)-n-(2-(4-fluorobenzoyl)phenyl)-, sodium salt (1:1), Unii-95ky7g69xv

Molecular Formula

C₃₆H₂₈FN₂NaO₄

Molecular Weight

594.6 g/mol

InChI Key

RMVIEXHXRDCWBT-UHFFFAOYSA-M

FDA UNII

95KY7G69XV

1 2D Structure

Chiglitazar Sodium

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;3-[4-(2-carbazol-9-ylethoxy)phenyl]-2-[2-(4-fluorobenzoyl)anilino]propanoate

2.1.2 InChI

InChI=1S/C36H29FN2O4.Na/c37-26-17-15-25(16-18-26)35(40)30-9-1-4-10-31(30)38-32(36(41)42)23-24-13-19-27(20-14-24)43-22-21-39-33-11-5-2-7-28(33)29-8-3-6-12-34(29)39;/h1-20,32,38H,21-23H2,(H,41,42);/q;+1/p-1

2.1.3 InChI Key

RMVIEXHXRDCWBT-UHFFFAOYSA-M

2.1.4 Canonical SMILES

C1=CC=C2C(=C1)C3=CC=CC=C3N2CCOC4=CC=C(C=C4)CC(C(=O)[O-])NC5=CC=CC=C5C(=O)C6=CC=C(C=C6)F.[Na+]

2.2 Other Identifiers

2.2.1 UNII

95KY7G69XV

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1959588-75-0

2. Chiglitazar Sodium, (+/-)-

3. 95ky7g69xv

4. Dl-tyrosine, O-(2-(9h-carbazol-9-yl)ethyl)-n-(2-(4-fluorobenzoyl)phenyl)-, Sodium

5. Tyrosine, O-(2-(9h-carbazol-9-yl)ethyl)-n-(2-(4-fluorobenzoyl)phenyl)-, Sodium Salt (1:1)

6. Unii-95ky7g69xv

7. Carfloglitazar Sodium [who-dd]

8. Schembl23086249

9. 3-(4-(2-(9h-carbazol-9-yl)ethoxy)phenyl)-2-((2-(4-fluorobenzoyl)phenyl)amino)propanoic Acid Sodium Salt

2.4 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₃₆H₂₈FN₂NaO₄
Molecular Weight	594.6 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	11
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	83.4
Heavy Atom Count	44
Formal Charge	0
Complexity	902
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2