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Molecule
Apixaban
CAS: 503612-47-3 · C25H25N5O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 503612-47-3
- Molecular Formula
- C25H25N5O4
- Molecular Mass
- 459.51 g/mol
Identifiers
CAS Registry Number
503612-47-3
SMILES
COc1ccc(-n2nc(C(=N)O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1
InChI Key
QNZCBYKSOIHPEH-UHFFFAOYSA-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)
Names and Synonyms
- Apixaban Synonym
- 1-(4-Methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylic acid amide Synonym
- 1H-Pyrazolo[3,4-c]pyridine-3-carboxamide, 4,5,6,7-tetrahydro-1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxo-1-piperidinyl)phenyl]- Synonym
- 4,5,6,7-Tetrahydro-1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxo-1-piperidinyl)phenyl]-1H-pyrazolo[3,4-c]pyridine-3-carboxamide Synonym
- BMS 562247-01 Synonym
- Apixaban Synonym
- Eliquis Synonym
- 1-(4-Methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide Synonym
- 1-(4-Methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide Synonym
- 1-(4-Methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 459.51 g/mol | CAS Common Chemistry |
| 459.50600000000037 g/mol | RDKit | |
| 459.506 g/mol | RDKit | |
| 460.514 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N)C1=NN(C2=CC=C(OC)C=C2)C=3C(=O)N(C4=CC=C(C=C4)N5C(=O)CCCC5)CCC13 | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=QNZCBYKSOIHPEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Apixaban | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 111.75 Ų | RDKit |
| 105.98 Ų | chempirical lib | |
| LogP | 3.4840700000000027 | RDKit |
| 3.4841 | RDKit | |
| Molar Refractivity | 127.60000000000004 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.28 | RDKit |
| Exact Mass | 459.19065428 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 459.51 g/mol. Edit any field — others recompute live.
