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Selinexor
CAS: 1393477-72-9 | C17H11F6N7O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1393477-72-9
Molecular Formula:
C17H11F6N7O
Molecular Mass:
443.31 g/mol
Names and Synonyms:
Selinexor
2-Propenoic acid, 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl]-, 2-(2-pyrazinyl)hydrazide, (2Z)-
KPT 330
Selinexor
Xpovio
Identifiers:
SMILES:
OC(/C=Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)=NN=c1cncc[nH]1
InChI:
InChI=1S/C17H11F6N7O/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15-26-9-30(29-15)4-1-14(31)28-27-13-8-24-2-3-25-13/h1-9H,(H,25,27)(H,28,31)/b4-1-
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 | 443.31 g/mol | CAS Common Chemistry |
| 443.311 g/mol | RDKit | |
| 443.0929272920001 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CN1N=C(N=C1)C=2C=C(C=C(C2)C(F)(F)F)C(F)(F)F)NNC3=NC=CN=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H11F6N7O/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15-26-9-30(29-15)4-1-14(31)28-27-13-8-24-2-3-25-13/h1-9H,(H,25,27)(H,28,31)/b4-1- | CAS Common Chemistry |
| InChI Key | InChIKey=DEVSOMFAQLZNKR-RJRFIUFISA-N | CAS Common Chemistry |
| Name | Selinexor | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 104.34 Ų | RDKit |
| LogP | 3.648900000000002 | RDKit |
| Molar Refractivity | 95.00649999999999 | RDKit |
