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Losmapimod
CAS: 585543-15-3 | C22H26FN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
585543-15-3
Molecular Formula:
C22H26FN3O2
Molecular Mass:
383.47 g/mol
Names and Synonyms:
Losmapimod
3-Pyridinecarboxamide, 6-[5-[(cyclopropylamino)carbonyl]-3-fluoro-2-methylphenyl]-N-(2,2-dimethylpropyl)-
6-[5-[(Cyclopropylamino)carbonyl]-3-fluoro-2-methylphenyl]-N-(2,2-dimethylpropyl)-3-pyridinecarboxamide
6-[5-(Cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-(2,2-dimethylpropyl)nicotinamide
GW 856553X
Losmapimod
GSK-AHAB
SB 856553
GW 856553
Identifiers:
SMILES:
Cc1c(F)cc(C(O)=NC2CC2)cc1-c1ccc(C(O)=NCC(C)(C)C)cn1
InChI:
InChI=1S/C22H26FN3O2/c1-13-17(9-15(10-18(13)23)21(28)26-16-6-7-16)19-8-5-14(11-24-19)20(27)25-12-22(2,3)4/h5,8-11,16H,6-7,12H2,1-4H3,(H,25,27)(H,26,28)
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 | 383.47 g/mol | CAS Common Chemistry |
| 383.4670000000001 g/mol | RDKit | |
| 383.200905292 g/mol | RDKit | |
| Canonical SMILES | O=C(NCC(C)(C)C)C1=CN=C(C=C1)C=2C=C(C=C(F)C2C)C(=O)NC3CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C22H26FN3O2/c1-13-17(9-15(10-18(13)23)21(28)26-16-6-7-16)19-8-5-14(11-24-19)20(27)25-12-22(2,3)4/h5,8-11,16H,6-7,12H2,1-4H3,(H,25,27)(H,26,28) | CAS Common Chemistry |
| InChI Key | InChIKey=KKYABQBFGDZVNQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Losmapimod | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 78.07000000000001 Ų | RDKit |
| LogP | 5.0138200000000035 | RDKit |
| Molar Refractivity | 110.04360000000004 | RDKit |
