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Apixaban - Bio-X TM

CAT: 0926-BM164185Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-BM164185Size:10 mg
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CAS Number
503612-47-3
Synonyms
1- (4-Methoxyphenyl) -7-oxo-6-[4- (2-oxopiperidin-1-yl) phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide
MDL Number
MFCD11977295
Smiles
COC1=CC=C (C=C1) N2C3=C (CCN (C3=O) C4=CC=C (C=C4) N5CCCCC5=O) C (=N2) C (=O) N
Molecular Formula
C25H25N5O4
Molecular Weight
459.5 g/mol
Controlled
No

Chemical Information

Apixaban

Apixaban is a pyrazolopyridine that is 7-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide substituted at position 1 by a 4-methoxyphenyl group and at position 6 by a 4-(2-oxopiperidin-1-yl)phenyl group. It is used for the prevention and treatment of thromboembolic diseases. It has a role as an anticoagulant and an EC 3.4.21.6 (coagulation factor Xa) inhibitor. It is a lactam, an aromatic ether, a pyrazolopyridine and a member of piperidones.

CAS Number503612-47-3
PubChem CID10182969
IUPAC Name1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
Molecular FormulaC25H25N5O4
Molecular Weight459.5
XLogP2.2
Topological Polar Surface Area111
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity777
SMILES
COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)N5CCCCC5=O)C(=N2)C(=O)N
InChI
InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32)
InChIKey
QNZCBYKSOIHPEH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Apixaban
CAS: 503612-47-3
CID: 10182969
Formula: C25H25N5O4
MW: 459.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight459.5
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass459.19065430
Monoisotopic Mass459.19065430
Topological Polar Surface Area111 Ų
Heavy Atom Count34
Formal Charge0
Complexity777
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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