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Odanacatib
CAS: 603139-19-1 | C25H27F4N3O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
603139-19-1
Molecular Formula:
C25H27F4N3O3S
Molecular Mass:
525.57 g/mol
Names and Synonyms:
Odanacatib
Pentanamide, N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4′-(methylsulfonyl)[1,1′-biphenyl]-4-yl]ethyl]amino]-, (2S)-
(2S)-N-(1-Cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4′-(methylsulfonyl)[1,1′-biphenyl]-4-yl]ethyl]amino]pentanamide
Odanacatib
N1-[(1-Cyanocyclopropyl)-4-fluoro-N2-[(1S)-2,2,2-trifluoro-1-[4-methylsulfonyl]-1,1′-biphenyl-4-yl] ethyl]-L-leucinamide
Identifiers:
SMILES:
CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(O)=NC1(C#N)CC1
InChI:
InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/t20-,21-/m0/s1
Key Properties
Melting Point
223-224 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 525.57 g/mol | CAS Common Chemistry |
| 525.5680000000002 g/mol | RDKit | |
| 525.170925604 g/mol | RDKit | |
| Canonical SMILES | N#CC1(NC(=O)C(NC(C2=CC=C(C=C2)C=3C=CC(=CC3)S(=O)(=O)C)C(F)(F)F)CC(F)(C)C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/t20-,21-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FWIVDMJALNEADT-SFTDATJTSA-N | CAS Common Chemistry |
| Melting Point | 223-224 °C | CAS Common Chemistry |
| Name | Odanacatib | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 102.55000000000001 Ų | RDKit |
| LogP | 5.469580000000005 | RDKit |
| Molar Refractivity | 128.15330000000006 | RDKit |
