Orvepitant Maleate

Synopsis, Chemistry

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Also known as: 579475-24-4, Orvepitant maleate [usan], Gw823296b, Gw 823296b, Hax0h28b6w, Orvepitant (maleate)

Molecular Formula

C₃₅H₃₉F₇N₄O₆

Molecular Weight

744.7 g/mol

InChI Key

IPACOHTZCSBGBV-WUXDIRCFSA-N

FDA UNII

HAX0H28B6W

1 2D Structure

Orvepitant Maleate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,4S)-4-[(8aS)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;(Z)-but-2-enedioic acid

2.1.2 InChI

InChI=1S/C31H35F7N4O2.C4H4O4/c1-18-12-23(32)4-6-26(18)27-16-24(40-10-11-41-25(17-40)5-7-28(41)43)8-9-42(27)29(44)39(3)19(2)20-13-21(30(33,34)35)15-22(14-20)31(36,37)38;5-3(6)1-2-4(7)8/h4,6,12-15,19,24-25,27H,5,7-11,16-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t19-,24+,25+,27-;/m1./s1

2.1.3 InChI Key

IPACOHTZCSBGBV-WUXDIRCFSA-N

2.1.4 Canonical SMILES

CC1=C(C=CC(=C1)F)C2CC(CCN2C(=O)N(C)C(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCN5C(C4)CCC5=O.C(=CC(=O)O)C(=O)O

2.1.5 Isomeric SMILES

CC1=C(C=CC(=C1)F)[C@H]2C[C@H](CCN2C(=O)N(C)[C@H](C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCN5[C@H](C4)CCC5=O.C(=C\C(=O)O)\C(=O)O

2.2 Other Identifiers

2.2.1 UNII

HAX0H28B6W

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 579475-24-4

2. Orvepitant Maleate [usan]

3. Gw823296b

4. Gw 823296b

5. Hax0h28b6w

6. Orvepitant (maleate)

7. Gw-823296b

8. Orvepitant Maleate (usan)

9. (2r,4s)-n-((r)-1-(3,5-bis(trifluoromethyl)phenyl)ethyl)-2-(4-fluoro-2-methylphenyl)-n-methyl-4-((s)-6-oxohexahydropyrrolo[1,2-a]pyrazin-2(1h)-yl)piperidine-1-carboxamide Maleate

10. (2r,4s)-4-[(8as)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-n-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-n-methylpiperidine-1-carboxamide Maleate

11. Unii-hax0h28b6w

12. Gw 823296x Maleate

13. Schembl2179750

14. Chembl2105668

15. Glxc-15010

16. Hy-122347a

17. Cs-0110139

18. D09651

19. E98943

20. Q27279833

21. (2r,4s)-4-[(8as)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-n-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-n-methylpiperidine-1-carboxamide;(z)-but-2-enedioic Acid

22. (2r,4s)-n-((1r)-1-(3,5-bis(trifluoromethyl)phenyl)ethyl)-2-(4-fluoro-2-methylphenyl)-n- Methyl-4-((8as)-6-oxohexahydropyrrolo(1,2-a)pyrazin-2(1h)-yl)piperidine-1- Carboxamide Hydrogen Mono((2z)-but-2-enedioate)

23. (2r,4s)-n-((1r)-1-(3,5-bis(trifluoromethyl)phenyl)ethyl)-2-(4-fluoro-2-methylphenyl)-n-methyl-4-((8as)-6-oxohexahydropyrrolo(1,2-a)pyrazin-2(1h)-yl)piperidine-1-carboxamide Hydrogen Mono((2z)-but-2-enedioate)

24. 1-piperidinecarboxamide, N-((1r)-1-(3,5-bis(trifluoromethyl)phenyl)ethyl)-2-(4-fluoro-2- Methylphenyl)-4-((8as)-hexahydro-6-oxopyrrolo(1,2-a)pyrazin-2(1h)-yl)-n-methyl-, (2r,4s)-, (2z)-2-butenedioate (1:1)

25. 1-piperidinecarboxamide, N-((1r)-1-(3,5-bis(trifluoromethyl)phenyl)ethyl)-2-(4-fluoro-2-methylphenyl)-4-((8as)-hexahydro-6-oxopyrrolo(1,2-a)pyrazin-2(1h)-yl)-n-methyl-, (2r,4s)-, (2z)-2-butenedioate (1:1)

2.4 Create Date

2009-10-12

3 Chemical and Physical Properties

Molecular Formula	C₃₅H₃₉F₇N₄O₆
Molecular Weight	744.7 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	6
Exact Mass	744.27578211 g/mol
Monoisotopic Mass	744.27578211 g/mol
Topological Polar Surface Area	122 Å²
Heavy Atom Count	52
Formal Charge	0
Complexity	1140
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2