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Chemistry

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Also known as: 743438-45-1, Cs 038, Carfloglitazar, (s)-, E6ejv1j6y0, Cs-038, L-tyrosine, o-[2-(9h-carbazol-9-yl)ethyl]-n-[2-(4-fluorobenzoyl)phenyl]-

Molecular Formula

C₃₆H₂₉FN₂O₄

Molecular Weight

572.6 g/mol

InChI Key

QNLWMPLUWMWDMQ-YTTGMZPUSA-N

FDA UNII

E6EJV1J6Y0

1 2D Structure

Chiglitazar

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-3-[4-(2-carbazol-9-ylethoxy)phenyl]-2-[2-(4-fluorobenzoyl)anilino]propanoic acid

2.1.2 InChI

InChI=1S/C36H29FN2O4/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)/t32-/m0/s1

2.1.3 InChI Key

QNLWMPLUWMWDMQ-YTTGMZPUSA-N

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

2.1.5 Isomeric SMILES

C1=CC=C2C(=C1)C3=CC=CC=C3N2CCOC4=CC=C(C=C4)C[C@@H](C(=O)O)NC5=CC=CC=C5C(=O)C6=CC=C(C=C6)F

2.2 Other Identifiers

2.2.1 UNII

E6EJV1J6Y0

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 743438-45-1

2. Cs 038

3. Carfloglitazar, (s)-

4. E6ejv1j6y0

5. Cs-038

6. L-tyrosine, O-[2-(9h-carbazol-9-yl)ethyl]-n-[2-(4-fluorobenzoyl)phenyl]-

7. (2s)-3-[4-(2-carbazol-9-ylethoxy)phenyl]-2-[2-(4-fluorobenzoyl)anilino]propanoic Acid

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

9. (2s)-3-(4-(2-carbazol-9-ylethoxy)phenyl)-2-(2-(4-fluorobenzoyl)anilino)propanoic Acid

10. Unii-e6ejv1j6y0

11. Chembl4650349

12. Schembl22607975

13. Dtxsid00225352

14. Cs038

15. Hy-106266

16. Cs-0025471

17. O-(2-(9h-carbazol-9-yl)ethyl)-n-(2-(4-fluorobenzoyl)phenyl)-l-tyrosine

2.4 Create Date

2013-05-22

3 Chemical and Physical Properties

Molecular Formula	C₃₆H₂₉FN₂O₄
Molecular Weight	572.6 g/mol
XLogP3	8.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	11
Exact Mass	572.21113557 g/mol
Monoisotopic Mass	572.21113557 g/mol
Topological Polar Surface Area	80.6 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	895
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1