Orforglipron Calcium Hydrate

Synopsis, Chemistry

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Also known as: 2212020-52-3, Ly3502970, Chembl4446782, Ly-3502970, 3-[(1s,2s)-1-[5-[(4s)-2,2-dimethyloxan-4-yl]-2-[(4s)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4h-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4h-1,2,4-oxadiazol-5-one, 3-[(1s,2s)-1-(5-[(4s)-2,2-dimethyloxan-4-yl]-2-{(4s)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1h-indazol-5-yl)-2-oxo-2,3-dihydro-1h-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5h-pyrazolo[4,3-c]pyridine-5-carbonyl}-1h-indol-1-yl)-2-methylcyclopropyl]-1,2,4-oxadiazol-5(4h)-one

Molecular Formula

C₄₈H₄₈F₂N₁₀O₅

Molecular Weight

883.0 g/mol

InChI Key

USUWIEBBBWHKNI-KHIFEHGGSA-N

FDA UNII

7ZW40D021M

1 2D Structure

Orforglipron Calcium Hydrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

2.1.2 InChI

InChI=1S/C48H48F2N10O5/c1-25-18-32(19-26(2)40(25)49)60-42(58-16-15-57(46(58)63)37-11-10-36-33(41(37)50)24-51-55(36)7)39-28(4)56(14-12-34(39)53-60)43(61)38-21-31-20-29(30-13-17-64-47(5,6)23-30)8-9-35(31)59(38)48(22-27(48)3)44-52-45(62)65-54-44/h8-11,15-16,18-21,24,27-28,30H,12-14,17,22-23H2,1-7H3,(H,52,54,62)/t27-,28-,30-,48-/m0/s1

2.1.3 InChI Key

USUWIEBBBWHKNI-KHIFEHGGSA-N

2.1.4 Canonical SMILES

CC1CC1(C2=NOC(=O)N2)N3C4=C(C=C(C=C4)C5CCOC(C5)(C)C)C=C3C(=O)N6CCC7=NN(C(=C7C6C)N8C=CN(C8=O)C9=C(C1=C(C=C9)N(N=C1)C)F)C1=CC(=C(C(=C1)C)F)C

2.1.5 Isomeric SMILES

C[C@H]1C[C@]1(C2=NOC(=O)N2)N3C4=C(C=C(C=C4)[C@H]5CCOC(C5)(C)C)C=C3C(=O)N6CCC7=NN(C(=C7[C@@H]6C)N8C=CN(C8=O)C9=C(C1=C(C=C9)N(N=C1)C)F)C1=CC(=C(C(=C1)C)F)C

2.2 Other Identifiers

2.2.1 UNII

7ZW40D021M

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Ly3502970

2.3.2 Depositor-Supplied Synonyms

1. 2212020-52-3

2. Ly3502970

3. Chembl4446782

4. Ly-3502970

5. 3-[(1s,2s)-1-[5-[(4s)-2,2-dimethyloxan-4-yl]-2-[(4s)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4h-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4h-1,2,4-oxadiazol-5-one

6. 3-[(1s,2s)-1-(5-[(4s)-2,2-dimethyloxan-4-yl]-2-{(4s)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1h-indazol-5-yl)-2-oxo-2,3-dihydro-1h-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5h-pyrazolo[4,3-c]pyridine-5-carbonyl}-1h-indol-1-yl)-2-methylcyclopropyl]-1,2,4-oxadiazol-5(4h)-one

7. V6g

8. Orforglipron [inn]

9. Orforglipron [usan]

10. Ly3502970 (orforglipron)

11. Owl833

12. Schembl21175277

13. Gtpl12175

14. 7zw40d021m

15. Ex-a7751

16. Bdbm50514045

17. Akos040733262

18. Glp-1 Receptor Agonist 1;orforglipron

19. Ms-31635

20. Hy-112185

21. Cs-0043632

22. 1,2,4-oxadiazol-5(2h)-one, 3-[(1s,2s)-1-[2-[[(4s)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1h-indazol-5-yl)-2,3-dihydro-2-oxo-1h-imidazol-1-yl]-2,4,6,7-tetrahydro-4-methyl-5h-pyrazolo[4,3-c]pyridin-5-yl]carbonyl]-5-[(4s)-tetrahydro-2,2-dimethyl-2h-pyran-4-yl]-1h-indol-1-yl]-2-methylcyclopropyl]-

23. 3-[(1s,2s)-1-({2-(4-fluoro-3,5-dimethylphenyl)-3-({3-[3-(4-fluoro-1-methyl-1h-indazol-5-yl)-2-oxo-2,3-dihydro-1h-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5h-pyrazolo[4,3-c]pyridin-5-yl}carbonyl)-5-[(4s)-2,2-dimethyloxan-4-yl]-1h-indol-1-yl}-2-methylcyclopropyl]-5-oxo-1,2,4-oxadiazol-4(5h)-ide

2.4 Create Date

2019-01-28

3 Chemical and Physical Properties

Molecular Formula	C₄₈H₄₈F₂N₁₀O₅
Molecular Weight	883.0 g/mol
XLogP3	6.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	7
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	144
Heavy Atom Count	65
Formal Charge	0
Complexity	1950
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1