1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[2,6-dichloro-7-fluoro-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanyl-2-fluorobenzoic acid

2.1.2 InChI

InChI=1S/C21H15Cl2F2N3O2S/c1-2-8-27-10-11(9-26-27)28-18-13(6-7-14(22)17(18)25)19(20(28)23)31-15-5-3-4-12(16(15)24)21(29)30/h3-7,9-10H,2,8H2,1H3,(H,29,30)

2.1.3 InChI Key

NMDFAQXLJQRHMS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCN1C=C(C=N1)N2C3=C(C=CC(=C3F)Cl)C(=C2Cl)SC4=CC=CC(=C4F)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

6B7TYB2MJX

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Pat-409

2. Bld-0409

3. 6b7tyb2mjx

4. 1782070-21-6

5. 3-((2,6-dichloro-7-fluoro-1-(1-propyl-1h-pyrazol-4-yl)-1h-indol-3-yl)thio)-2-fluorobenzoic Acid

6. Benzoic Acid, 3-((2,6-dichloro-7-fluoro-1-(1-propyl-1h-pyrazol-4-yl)-1h-indol-3-yl)thio)-2-fluoro-

7. Unii-6b7tyb2mjx

8. Cudetaxestat [inn]

9. Chembl4802146

10. Schembl16739453

11. Bdbm555280

12. Ex-a6053

13. Cudetaxestat (synonyms: Bld-0409)

14. Us11344533, Compound 1-13

15. Hy-145561

16. Cs-0376048

17. Synthesis Of 3-((2,6-dichloro-7-fluoro-1-(1-propyl-1h-pyrazol-4-yl)-1h-indol-3-yl)thio)-2-fluorobenzoic Acid

2.4 Create Date

2015-06-29

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₁₅Cl₂F₂N₃O₂S
Molecular Weight	482.3 g/mol
XLogP3	6.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	481.0230096 g/mol
Monoisotopic Mass	481.0230096 g/mol
Topological Polar Surface Area	85.4 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	654
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

Cudetaxestat

Cudetaxestat

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