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Chemistry

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Also known as: 1454272-94-6, 4-[[(1r)-2-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[7h-furo[3,4-d]pyrimidine-5,4'-piperidine]-3-yl]-1-phenylethyl]amino]butanoic acid, Merigolix [inn], Rs62jyv9lx, Nce403, Schembl16783282
Molecular Formula
C36H35F7N4O6
Molecular Weight
752.7  g/mol
InChI Key
LJPSGSMPGVITHK-MHZLTWQESA-N
FDA UNII
RS62JYV9LX

Merigolix
1 2D Structure

Merigolix

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-[[(1R)-2-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[7H-furo[3,4-d]pyrimidine-5,4'-piperidine]-3-yl]-1-phenylethyl]amino]butanoic acid
2.1.2 InChI
InChI=1S/C36H35F7N4O6/c37-26-9-4-8-25(35(38,39)40)24(26)19-46-28-21-52-34(13-16-45(17-14-34)18-23-11-12-29(53-23)36(41,42)43)31(28)32(50)47(33(46)51)20-27(22-6-2-1-3-7-22)44-15-5-10-30(48)49/h1-4,6-9,11-12,27,44H,5,10,13-21H2,(H,48,49)/t27-/m0/s1
2.1.3 InChI Key
LJPSGSMPGVITHK-MHZLTWQESA-N
2.1.4 Canonical SMILES
C1CN(CCC12C3=C(CO2)N(C(=O)N(C3=O)CC(C4=CC=CC=C4)NCCCC(=O)O)CC5=C(C=CC=C5F)C(F)(F)F)CC6=CC=C(O6)C(F)(F)F
2.1.5 Isomeric SMILES
C1CN(CCC12C3=C(CO2)N(C(=O)N(C3=O)C[C@@H](C4=CC=CC=C4)NCCCC(=O)O)CC5=C(C=CC=C5F)C(F)(F)F)CC6=CC=C(O6)C(F)(F)F
2.2 Other Identifiers
2.2.1 UNII
RS62JYV9LX
2.3 Synonyms
2.3.1 MeSH Synonyms

1. Ski2670

2. Tu2670

2.3.2 Depositor-Supplied Synonyms

1. 1454272-94-6

2. 4-[[(1r)-2-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[7h-furo[3,4-d]pyrimidine-5,4'-piperidine]-3-yl]-1-phenylethyl]amino]butanoic Acid

3. Merigolix [inn]

4. Rs62jyv9lx

5. Nce403

6. Schembl16783282

7. Gtpl12394

8. Ski2670

9. Ljpsgsmpgvithk-mhzltwqesa-n

10. Glxc-26904

11. Tu2670

12. Tu-2670

13. Example 2-13 [us9481684b2]

14. Formula 1 [us20220002312a1]

15. Hy-152856

16. Cs-0641182

17. 4-[[(1r)-2-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-1,2,4,7-tetrahydro-2,4-dioxo-1'-[[5-(trifluoromethyl)-2-furanyl]methyl]spiro[furo[3,4-d]pyrimidine-5(3h),4'-piperidin]-3-yl]-1-phenylethyl]amino]butanoic Acid

18. 4-{[(1r)-2-(1-{[2-fluoro-6- (trifluoromethyl)phenyl]methyl}-2,4-dioxo-1'-{[5- (trifluoromethyl)furan-2-yl]methyl}-1,2,4,7-tetrahydro- 3h-spiro[furo[3,4-d]pyrimidine-5,4'-piperidin]-3-yl)-1- Phenylethyl]amino}butanoic Acid

19. 4-{[(1r)-2-(1-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}-2,4-dioxo-1'-{[5-(trifluoromethyl)furan-2-yl]methyl}-1,2,4,7-tetrahydro3h-spiro[furo[3,4-d]pyrimidine-5,4'-piperidin]-3-yl)-1-phenylethyl]amino}butanoic Acid

20. Butanoic Acid, 4-[[(1r)-2-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-1,2,4,7-tetrahydro-2,4-dioxo-1'-[[5-(trifluoromethyl)-2-furanyl]methyl]spiro[furo[3,4-d]pyrimidine-5(3h),4'-piperidin]-3-yl]-1-phenylethyl]amino]-

2.4 Create Date
2013-10-17
3 Chemical and Physical Properties
Molecular Weight 752.7 g/mol
Molecular Formula C36H35F7N4O6
XLogP31.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count15
Rotatable Bond Count12
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area116
Heavy Atom Count53
Formal Charge0
Complexity1360
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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