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Epacadostat
CAS: 1204669-58-8 | C11H13BrFN7O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1204669-58-8
Molecular Formula:
C11H13BrFN7O4S
Molecular Mass:
438.24 g/mol
Names and Synonyms:
Epacadostat
1,2,5-Oxadiazole-3-carboximidamide, 4-[[2-[(aminosulfonyl)amino]ethyl]amino]-N-(3-bromo-4-fluorophenyl)-N′-hydroxy-, [C(Z)]-
[C(Z)]-4-[[2-[(Aminosulfonyl)amino]ethyl]amino]-N-(3-bromo-4-fluorophenyl)-N′-hydroxy-1,2,5-oxadiazole-3-carboximidamide
INCB 024360
Epacadostat
ICBN 24360
Identifiers:
SMILES:
NS(=O)(=O)NCCNc1nonc1C(=Nc1ccc(F)c(Br)c1)NO
InChI:
InChI=1S/C11H13BrFN7O4S/c12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23)
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
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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 | 438.24 g/mol | CAS Common Chemistry |
| 438.23900000000003 g/mol | RDKit | |
| 436.991713216 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(N)NCCNC1=NON=C1C(=NO)NC2=CC=C(F)C(Br)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13BrFN7O4S/c12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23) | CAS Common Chemistry |
| InChI Key | InChIKey=FBKMWOJEPMPVTQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Epacadostat | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 167.76 Ų | RDKit |
| LogP | 0.23330000000000106 | RDKit |
| Molar Refractivity | 89.1168 | RDKit |
