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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
Names and Synonyms:
Filgotinib
Cyclopropanecarboxamide, N-[5-[4-[(1,1-dioxido-4-thiomorpholinyl)methyl]phenyl][1,2,4]triazolo[1,5-a]pyridin-2-yl]-
N-[5-[4-[(1,1-Dioxido-4-thiomorpholinyl)methyl]phenyl][1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
Filgotinib
G 146034
GLPG 0634
GLP0634
Identifiers:
SMILES:
O=C(N=c1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2[nH]1)C1CC1
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)
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 |
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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 | 425.51 g/mol | CAS Common Chemistry |
| 425.5140000000002 g/mol | RDKit | |
| 425.152160596 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 112.20350000000003 | RDKit |
