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Also known as: Azelaprag [inn], 4b8rej8zgy, Unii-4b8rej8zgy, 2049980-18-7, Amg 986, 2-pyrimidineethanesulfonamide, n-(4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-4h-1,2,4-triazol-3-yl)-alpha,beta,5-trimethyl-, (alphas,betar)-

Molecular Formula

C₂₅H₂₉N₇O₄S

Molecular Weight

523.6 g/mol

InChI Key

DOMQFIFVDIAOOT-ROUUACIJSA-N

FDA UNII

4B8REJ8ZGY

1 2D Structure

Azelaprag

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylpyridin-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide

2.1.2 InChI

InChI=1S/C25H29N7O4S/c1-15-10-19(14-26-11-15)24-29-30-25(32(24)22-20(35-5)8-7-9-21(22)36-6)31-37(33,34)18(4)17(3)23-27-12-16(2)13-28-23/h7-14,17-18H,1-6H3,(H,30,31)/t17-,18-/m0/s1

2.1.3 InChI Key

DOMQFIFVDIAOOT-ROUUACIJSA-N

2.1.4 Canonical SMILES

CC1=CC(=CN=C1)C2=NN=C(N2C3=C(C=CC=C3OC)OC)NS(=O)(=O)C(C)C(C)C4=NC=C(C=N4)C

2.1.5 Isomeric SMILES

CC1=CC(=CN=C1)C2=NN=C(N2C3=C(C=CC=C3OC)OC)NS(=O)(=O)[C@@H](C)[C@H](C)C4=NC=C(C=N4)C

2.2 Other Identifiers

2.2.1 UNII

4B8REJ8ZGY

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Azelaprag [inn]

2. 4b8rej8zgy

3. Unii-4b8rej8zgy

4. 2049980-18-7

5. Amg 986

6. 2-pyrimidineethanesulfonamide, N-(4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-4h-1,2,4-triazol-3-yl)-alpha,beta,5-trimethyl-, (alphas,betar)-

7. Amg986

8. Chembl4866732

9. Schembl18247065

10. Gtpl10061

11. Amg-986

12. Bdbm363380

13. Akos040741204

14. Us9845310, Example 506.0

15. Example 263 [wo2016187308a1]

16. Hy-109111

17. Cs-0077720

18. (2s,3r)-n-(4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-4h-1,2,4-triazol-3-yl)-3-(5-methyl-2-pyrazinyl)-2-butanesulfonamide

19. (2s,3r)-n-[4-(2,6-dimethoxyphenyl)-5-(5-methylpyridin-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide

20. 2-pyrimidineethanesulfonamide, N-(4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-4h-1,2,4-triazol-3-yl)-.alpha.,.beta.,5-trimethyl-, (.alpha.s,.beta.r)-

2.4 Create Date

2016-12-08

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₉N₇O₄S
Molecular Weight	523.6 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	9
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	142
Heavy Atom Count	37
Formal Charge	0
Complexity	810
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1