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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

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 Formula	C₃₆H₃₅F₇N₄O₆
Molecular Weight	752.7 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	12
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	116
Heavy Atom Count	53
Formal Charge	0
Complexity	1360
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1