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Also known as: Z6xcl6r9sx, 2685823-26-9, Refchem:1076327, Aleniglipron [inn], Orb2664969, Schembl23748580

Molecular Formula

C₄₉H₅₅FN₉O₆P

Molecular Weight

916.0 g/mol

InChI Key

CPOJUYUGONJVPZ-WIXASUBBSA-N

FDA UNII

Z6XCL6R9SX

1 2D Structure

Aleniglipron

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(1S,2S)-1-[2-[(4S)-3-[3-[4-diethylphosphoryl-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

2.1.2 InChI

InChI=1S/C49H55FN9O6P/c1-8-66(63,9-2)41-13-11-35(26-38(41)51-7)56-18-19-57(48(56)62)44-42-31(6)55(17-14-37(42)53-59(44)36-22-28(3)43(50)29(4)23-36)45(60)40-25-34-24-33(32-15-20-64-21-16-32)10-12-39(34)58(40)49(27-30(49)5)46-52-47(61)65-54-46/h10-13,18-19,22-26,30-32,51H,8-9,14-17,20-21,27H2,1-7H3,(H,52,54,61)/t30-,31-,49-/m0/s1

2.1.3 InChI Key

CPOJUYUGONJVPZ-WIXASUBBSA-N

2.2 Other Identifiers

2.2.1 UNII

Z6XCL6R9SX

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Z6xcl6r9sx

2. 2685823-26-9

3. Refchem:1076327

4. Aleniglipron [inn]

5. Orb2664969

6. Schembl23748580

7. Schembl29981727

8. Ex-a15126

9. 1,2,4-oxadiazol-5(2h)-one, 3-[(1s,2s)-1-[2-[[(4s)-3-[3-[4-(diethylphosphinyl)-3-(methylamino)phenyl]-2,3-dihydro-2-oxo-1h-imidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-2,4,6,7-tetrahydro-4-methyl-5h-pyrazolo[4,3-c]pyridin-5-yl]carbonyl]-5-(tetrahydro-2h-pyran-4-yl)-1h-indol-1-yl]-2-methylcyclopropyl]-

10. 3-((1s,2s)-1-(2-((s)-3-(3-(4-(diethylphosphoryl)-3-(methylamino)phenyl)-2-oxo-2,3-dihydro-1h-imidazol-1-yl)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydro-2h-pyrazolo[4,3-c]pyridine-5-carbonyl)-5-(tetrahydro-2h-pyran-4-yl)-1h-indol-1-yl )-2-methylcyclopropyl)-1,2,4-oxadiazol-5(4h)-one

11. 3-[(1s,2s)-1-[2-[[(4s)-3-[3-[4-(diethylphosphinyl)-3-(methylamino)phenyl]-2,3-dihydro-2-oxo-1h-imidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-2,4,6,7-tetrahydro-4-methyl-5h-pyrazolo[4,3-c]pyridin-5-yl]carbonyl]-5-(tetrahydro-2h-pyran-4-yl)-1h-indol-1-yl]-2-methylcyclopropyl]-1,2,4-oxadiazol-5(2h)-one

2.4 Create Date

2022-08-27

3 Chemical and Physical Properties

Molecular Formula	C₄₉H₅₅FN₉O₆P
Molecular Weight	916.0 g/mol
XLogP3	6.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	11
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	156
Heavy Atom Count	66
Formal Charge	0
Complexity	1950
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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