CAS 1074365-84-6

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Also known as: Apixaban impurity 6, 1074365-84-6, 1h-pyrazolo[3,4-c]pyridine-3-carboxylic acid, 4,5,6,7-tetrahydro-1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxo-1-piperidinyl)phenyl]-, methyl ester, Methyl 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxylate, Apixaban acid methyl ester, Schembl15883174

Molecular Formula

C₂₆H₂₆N₄O₅

Molecular Weight

474.5 g/mol

InChI Key

IHFSYYKSFUFOTJ-UHFFFAOYSA-N

1 2D Structure

CAS 1074365-84-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxylate

2.1.2 InChI

InChI=1S/C26H26N4O5/c1-34-20-12-10-19(11-13-20)30-24-21(23(27-30)26(33)35-2)14-16-29(25(24)32)18-8-6-17(7-9-18)28-15-4-3-5-22(28)31/h6-13H,3-5,14-16H2,1-2H3

2.1.3 InChI Key

IHFSYYKSFUFOTJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)N5CCCCC5=O)C(=N2)C(=O)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Apixaban Impurity 6

2. 1074365-84-6

3. 1h-pyrazolo[3,4-c]pyridine-3-carboxylic Acid, 4,5,6,7-tetrahydro-1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxo-1-piperidinyl)phenyl]-, Methyl Ester

4. Methyl 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxylate

5. Apixaban Acid Methyl Ester

6. Schembl15883174

7. Bcp33002

8. Cs-m2736

9. F19508

10. 1-(4-methoxyphenyl)-6-[4-(2-oxopiperidino)phenyl]-7-oxo-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-c]pyridine-3-carboxylic Acid Methyl Ester

11. 1h-pyrazolo[3,4-c]pyridine-3-carboxylic Acid,4,5,6,7-tetrahydro-1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxo-1-piperidinyl)phenyl]-,methyl Ester

12. Methyl1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-c]pyridine-3-carboxylate

2.3 Create Date

2012-05-14

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₂₆N₄O₅
Molecular Weight	474.5 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	474.19031994 g/mol
Monoisotopic Mass	474.19031994 g/mol
Topological Polar Surface Area	94 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	793
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1