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Tipranavir
CAS: 174484-41-4 | C31H33F3N2O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
174484-41-4
Molecular Formula:
C31H33F3N2O5S
Molecular Mass:
602.68 g/mol
Names and Synonyms:
Tipranavir
2-Pyridinesulfonamide, N-[3-[(1R)-1-[(6R)-5,6-dihydro-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-2H-pyran-3-yl]propyl]phenyl]-5-(trifluoromethyl)-
2-Pyridinesulfonamide, N-[3-[1-[5,6-dihydro-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-2H-pyran-3-yl]propyl]phenyl]-5-(trifluoromethyl)-, [R-(R*,R*)]-
N-[3-[(1R)-1-[(6R)-5,6-Dihydro-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-2H-pyran-3-yl]propyl]phenyl]-5-(trifluoromethyl)-2-pyridinesulfonamide
U 140690
PNU 140690
Tipranavir
Aptivus
TPV
Identifiers:
SMILES:
CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1
InChI:
InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3/t25-,30-/m1/s1
Key Properties
Melting Point
86-89 °C
CAS Common Chemistry
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 | 602.68 g/mol | CAS Common Chemistry |
| 602.6750000000001 g/mol | RDKit | |
| 602.206227816 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(CC(O)=C1C(C=2C=CC=C(C2)NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)CC)(CCC=4C=CC=CC4)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3/t25-,30-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SUJUHGSWHZTSEU-FYBSXPHGSA-N | CAS Common Chemistry |
| Melting Point | 86-89 °C | CAS Common Chemistry |
| Name | Tipranavir | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 105.59000000000002 Ų | RDKit |
| LogP | 7.325500000000007 | RDKit |
| Molar Refractivity | 152.2872999999998 | RDKit |
