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Also known as: Asundexian [inn], 2064121-65-7, La585um8de, 4-[[(2s)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxopyridin-1-yl]butanoyl]amino]-2-fluorobenzamide, Unii-la585um8de, Schembl20360602

Molecular Formula

C₂₆H₂₁ClF₄N₆O₄

Molecular Weight

592.9 g/mol

InChI Key

XYWIPYBIIRTJMM-IBGZPJMESA-N

FDA UNII

LA585UM8DE

1 2D Structure

Asundexian

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxopyridin-1-yl]butanoyl]amino]-2-fluorobenzamide

2.1.2 InChI

InChI=1S/C26H21ClF4N6O4/c1-3-19(25(40)33-14-5-6-15(24(32)39)18(28)9-14)36-11-21(41-2)17(10-23(36)38)16-8-13(27)4-7-20(16)37-12-22(34-35-37)26(29,30)31/h4-12,19H,3H2,1-2H3,(H2,32,39)(H,33,40)/t19-/m0/s1

2.1.3 InChI Key

XYWIPYBIIRTJMM-IBGZPJMESA-N

2.1.4 Canonical SMILES

CCC(C(=O)NC1=CC(=C(C=C1)C(=O)N)F)N2C=C(C(=CC2=O)C3=C(C=CC(=C3)Cl)N4C=C(N=N4)C(F)(F)F)OC

2.1.5 Isomeric SMILES

CC[C@@H](C(=O)NC1=CC(=C(C=C1)C(=O)N)F)N2C=C(C(=CC2=O)C3=C(C=CC(=C3)Cl)N4C=C(N=N4)C(F)(F)F)OC

2.2 Other Identifiers

2.2.1 UNII

LA585UM8DE

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Asundexian [inn]

2. 2064121-65-7

3. La585um8de

4. 4-[[(2s)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxopyridin-1-yl]butanoyl]amino]-2-fluorobenzamide

5. Unii-la585um8de

6. Schembl20360602

7. Gtpl11710

8. Bdbm413842

9. Glxc-25353

10. Ex-a6019

11. Us10421742, Example 235

12. Bay2433334

13. Bay 2433334

14. Bay-2433334

15. Example 235 [wo2017005725a1]

16. Hy-137431

17. Cs-0138630

18. 1(2h)-pyridineacetamide, N-(4-(aminocarbonyl)-3-fluorophenyl)-4-(5-chloro-2-(4-(trifluoromethyl)-1h-1,2,3-triazol-1-yl)phenyl)-.alpha.-ethyl-5-methoxy-2-oxo-, (.alpha.s)-

19. 1(2h)-pyridineacetamide, N-(4-(aminocarbonyl)-3-fluorophenyl)-4-(5-chloro-2-(4-(trifluoromethyl)-1h-1,2,3-triazol-1-yl)phenyl)-alpha-ethyl-5-methoxy-2-oxo-, (alphas)-

20. 4-({(2s)-2-[4-{5-chloro-2-[4-(trifluoromethyl)-1h-1,2,3-triazol-1-yl]phenyl}-5-methoxy-2-oxopyridin-1(2h)-yl]butanoyl}amino)-2-fluorobenzamide (enantiomer 2)

2.4 Create Date

2018-12-15

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₂₁ClF₄N₆O₄
Molecular Weight	592.9 g/mol
XLogP3	3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	8
Exact Mass	592.1248935 g/mol
Monoisotopic Mass	592.1248935 g/mol
Topological Polar Surface Area	132 Å²
Heavy Atom Count	41
Formal Charge	0
Complexity	1080
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