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Chemistry

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Also known as: Ta-8995, 866399-87-3, Obicetrapib (free base), Amg-899, Dez-001, Obicetrapib [inn]

Molecular Formula

C₃₂H₃₁F₉N₄O₅

Molecular Weight

722.6 g/mol

InChI Key

NRWORBQAOQVYBJ-GJZUVCINSA-N

FDA UNII

8O74K609HN

Obicetrapib is under investigation in clinical trial NCT02241772 (A Study on the Effects of TA-8995 on Lp(a) in Subjects With Elevated Lp(a)).

1 2D Structure

Obicetrapib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid

2.1.2 InChI

InChI=1S/C32H31F9N4O5/c1-3-22-14-26(24-13-19(30(33,34)35)7-8-25(24)45(22)29(48)49-4-2)44(28-42-15-23(16-43-28)50-9-5-6-27(46)47)17-18-10-20(31(36,37)38)12-21(11-18)32(39,40)41/h7-8,10-13,15-16,22,26H,3-6,9,14,17H2,1-2H3,(H,46,47)/t22-,26+/m1/s1

2.1.3 InChI Key

NRWORBQAOQVYBJ-GJZUVCINSA-N

2.1.4 Canonical SMILES

CCC1CC(C2=C(N1C(=O)OCC)C=CC(=C2)C(F)(F)F)N(CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4=NC=C(C=N4)OCCCC(=O)O

2.1.5 Isomeric SMILES

CC[C@@H]1C[C@@H](C2=C(N1C(=O)OCC)C=CC(=C2)C(F)(F)F)N(CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4=NC=C(C=N4)OCCCC(=O)O

2.2 Other Identifiers

2.2.1 UNII

8O74K609HN

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Ta-8995

2.3.2 Depositor-Supplied Synonyms

1. Ta-8995

2. 866399-87-3

3. Obicetrapib (free Base)

4. Amg-899

5. Dez-001

6. Obicetrapib [inn]

7. 8o74k609hn

8. 866399-87-3 (free Base)

9. (2r,4s)-4-((3,5-bis(trifluoromethyl)benzyl)(5-(3-carboxypropoxy)pyrimidin-2-yl)amino)-2-ethyl-6-trifluoromethyl-3,4-dihydro-2h-quinoline-1-carboxylic Acid Ethyl Ester

10. 1(2h)-quinolinecarboxylic Acid, 4-(((3,5-bis(trifluoromethyl)phenyl)methyl)(5-(3-carboxypropoxy)-2-pyrimidinyl)amino)-2-ethyl-3,4-dihydro-6-(trifluoromethyl)-, 1-ethyl Ester, (2r,4s)-

11. 1-ethyl (2r,4s)-4-[[[3,5-bis(trifluoromethyl)phenyl]methyl][5-(3-carboxypropoxy)-2-pyrimidinyl]amino]-2-ethyl-3,4-dihydro-6-(trifluoromethyl)-1(2h)-quinolinecarboxylate

12. 4-((2-(((3,5-bis(trifluoromethyl)phenyl)methyl)((2r,4s)-1- (ethoxycarbonyl)-2-ethyl-6-(trifluoromethyl)-1,2,3,4- Tetrahydroquinolin-4-yl)amino)pyrimidin-5-yl)oxy)butanoic Acid

13. 4-((2-((3,5-bis(trifluoromethyl)benzyl)((2r,4s)-1-(ethoxycarbonyl)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl)amino)pyrimidin-5-yl)oxy)butanoic Acid

14. 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2r,4s)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2h-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic Acid

15. Obicetrapib [who-dd]

16. Unii-8o74k609hn

17. Chembl3785197

18. Schembl17002081

19. Gtpl12205

20. Ex-a6112

21. Ta8995

22. Obicetrapib (amg-899,ta-8995)

23. Db14890

24. Ac-35552

25. Hy-18778

26. Q27270811

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₃₂H₃₁F₉N₄O₅
Molecular Weight	722.6 g/mol
XLogP3	7.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	12
Exact Mass	722.21507356 g/mol
Monoisotopic Mass	722.21507356 g/mol
Topological Polar Surface Area	105 Å²
Heavy Atom Count	50
Formal Charge	0
Complexity	1100
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