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Molecule
Filgotinib
CAS: 1206161-97-8 · C21H23N5O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1206161-97-8
- Molecular Formula
- C21H23N5O3S
- Molecular Mass
- 425.51 g/mol
Identifiers
CAS Registry Number
1206161-97-8
SMILES
O=C(N=c1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2[nH]1)C1CC1
InChI Key
RIJLVEAXPNLDTC-UHFFFAOYSA-N
InChI
InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27)
Names and Synonyms
- Filgotinib Synonym
- Cyclopropanecarboxamide, N-[5-[4-[(1,1-dioxido-4-thiomorpholinyl)methyl]phenyl][1,2,4]triazolo[1,5-a]pyridin-2-yl]- Synonym
- N-[5-[4-[(1,1-Dioxido-4-thiomorpholinyl)methyl]phenyl][1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide Synonym
- Filgotinib Synonym
- G 146034 Synonym
- GLPG 0634 Synonym
- GLP0634 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 425.51 g/mol | CAS Common Chemistry |
| 425.5140000000002 g/mol | RDKit | |
| 425.514 g/mol | RDKit | |
| 425.507 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC=1N=C2C=CC=C(C=3C=CC(=CC3)CN4CCS(=O)(=O)CC4)N2N1)C5CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27) | CAS Common Chemistry |
| InChI Key | InChIKey=RIJLVEAXPNLDTC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Filgotinib | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 99.9 Ų | RDKit |
| LogP | 1.3970999999999996 | RDKit |
| 1.3971 | RDKit | |
| Molar Refractivity | 112.20350000000003 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 425.152160596 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| 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 = 425.51 g/mol. Edit any field — others recompute live.
