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Also known as: Mri-1891, 4g8x27x87a, 2712480-46-9, Mri-1891, (s)-, Unii-4g8x27x87a, (4s)-3-(4-chlorophenyl)-4,5-dihydro-n'-(acetylamino(imino)methyl)-4-phenyl-n-((4-(trifluoromethyl)phenyl)sulfonyl)-1h-pyrazole-1-carboximidamide

Molecular Formula

C₂₆H₂₂ClF₃N₆O₃S

Molecular Weight

591.0 g/mol

InChI Key

GYJPQNPVIJXXTA-JOCHJYFZSA-N

FDA UNII

4G8X27X87A

1 2D Structure

Monlunabant

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(E)-N'-[(Z)-C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylcarbonimidoyl]carbamimidoyl]acetamide

2.1.2 InChI

InChI=1S/C26H22ClF3N6O3S/c1-16(37)32-24(31)33-25(35-40(38,39)21-13-9-19(10-14-21)26(28,29)30)36-15-22(17-5-3-2-4-6-17)23(34-36)18-7-11-20(27)12-8-18/h2-14,22H,15H2,1H3,(H3,31,32,33,35,37)/t22-/m1/s1

2.1.3 InChI Key

GYJPQNPVIJXXTA-JOCHJYFZSA-N

2.2 Other Identifiers

2.2.1 UNII

4G8X27X87A

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Mri-1891

2. 4g8x27x87a

3. 2712480-46-9

4. Mri-1891, (s)-

5. Unii-4g8x27x87a

6. (4s)-3-(4-chlorophenyl)-4,5-dihydro-n'-(acetylamino(imino)methyl)-4-phenyl-n-((4-(trifluoromethyl)phenyl)sulfonyl)-1h-pyrazole-1-carboximidamide

7. Acetamide, N-(((((4s)-3-(4-chlorophenyl)-4,5-dihydro-4-phenyl-1h-pyrazol-1-yl)(((4-(trifluoromethyl)phenyl)sulfonyl)amino)methylene)amino)iminomethyl)-

8. (4s)-3-(4-chlorophenyl)-4,5-dihydro-n'-(acetylamino(imino)methyl)-4-phenyl-n-[[4-(trifluoromethyl)phenyl]sulfonyl]-1h-pyrazole-1-carboximidamide

9. Acetamide, N-[[[[(4s)-3-(4-chlorophenyl)-4,5-dihydro-4-phenyl-1h-pyrazol-1-yl][[[4-(trifluoromethyl)phenyl]sulfonyl]amino]methylene]amino]iminomethyl]-

10. Monlunabant [inn]

11. Ex-a8464

12. Da-65593

13. Hy-153800

14. Cs-0864427

2.4 Create Date

2022-09-15

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₂₂ClF₃N₆O₃S
Molecular Weight	591.0 g/mol
XLogP3	5.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	138
Heavy Atom Count	40
Formal Charge	0
Complexity	1100
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1