CAS 2212022-55-2

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2212022-55-2

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Also known as: 2212022-55-2, Orforglipron impurity 3, Tert-butyl (s)-3-(3-(4-fluoro-1-methyl-1h-indazol-5-yl)-2-oxo-2,3-dihydro-1h-imidazol-1-yl)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-2,4,6,7-tetrahydro-5h-pyrazolo[4,3-c]pyridine-5-carboxylate, Q83yk4bx3y, Schembl20015362, Schembl30944772

Molecular Formula

C₃₁H₃₃F₂N₇O₃

Molecular Weight

589.6 g/mol

InChI Key

ZSFBDHLLSBONMH-IBGZPJMESA-N

FDA UNII

Q83YK4BX3Y

1 2D Structure

CAS 2212022-55-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

2.1.2 InChI

InChI=1S/C31H33F2N7O3/c1-17-14-20(15-18(2)26(17)32)40-28(25-19(3)37(11-10-22(25)35-40)30(42)43-31(4,5)6)39-13-12-38(29(39)41)24-9-8-23-21(27(24)33)16-34-36(23)7/h8-9,12-16,19H,10-11H2,1-7H3/t19-/m0/s1

2.1.3 InChI Key

ZSFBDHLLSBONMH-IBGZPJMESA-N

2.2 Other Identifiers

2.2.1 UNII

Q83YK4BX3Y

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 2212022-55-2

2. Orforglipron Impurity 3

3. Tert-butyl (s)-3-(3-(4-fluoro-1-methyl-1h-indazol-5-yl)-2-oxo-2,3-dihydro-1h-imidazol-1-yl)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-2,4,6,7-tetrahydro-5h-pyrazolo[4,3-c]pyridine-5-carboxylate

4. Q83yk4bx3y

5. Schembl20015362

6. Schembl30944772

7. Schembl30944773

8. 5h-pyrazolo[4,3-c]pyridine-5-carboxylic Acid, 2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1h-indazol-5-yl)-2,3-dihydro-2-oxo-1h-imidazol-1-yl]-2,4,6,7-tetrahydro-4-methyl-, 1,1-dimethylethyl Ester, (4s)-

9. H60333

10. 1,1-dimethylethyl (4s)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1h-indazol-5-yl)-2,3-dihydro-2-oxo-1h-imidazol-1-yl]-2,4,6,7-tetrahydro-4-methyl-5h-pyrazolo[4,3-c]pyridine-5-carboxylate

11. Tert-butyl (4s)-3-(3-(4-fluoro-1-methyl-1h-indazol-5-yl)-2-oxo-2,3-dihydro-1h-imidazol-1-yl)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-2h,4h,5h,6h,7h-pyrazolo[4,3-c]pyridine-5-carboxylate

2.4 Create Date

2018-06-23

3 Chemical and Physical Properties

Molecular Formula	C₃₁H₃₃F₂N₇O₃
Molecular Weight	589.6 g/mol
XLogP3	4.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	88.7
Heavy Atom Count	43
Formal Charge	0
Complexity	1090
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

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