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Chemistry

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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

Azelaprag
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 Weight 523.6 g/mol
Molecular Formula C25H29N7O4S
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area142
Heavy Atom Count37
Formal Charge0
Complexity810
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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