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Molecule
Tipranavir
CAS: 174484-41-4 · C31H33F3N2O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 174484-41-4
- Molecular Formula
- C31H33F3N2O5S
- Molecular Mass
- 602.68 g/mol
Identifiers
CAS Registry Number
174484-41-4
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 Key
SUJUHGSWHZTSEU-FYBSXPHGSA-N
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
Names and Synonyms
- Tipranavir Synonym
- 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)- Synonym
- 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*)]- Synonym
- 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 Synonym
- U 140690 Synonym
- PNU 140690 Synonym
- Tipranavir Synonym
- Aptivus Synonym
- TPV Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 602.68 g/mol | CAS Common Chemistry |
| 602.6750000000001 g/mol | RDKit | |
| 602.675 g/mol | RDKit | |
| 602.668 g/mol | chempirical lib | |
| 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 |
| 105.59 Ų | RDKit | |
| LogP | 7.325500000000007 | RDKit |
| 7.3255 | RDKit | |
| 6.84 | chempirical lib | |
| Molar Refractivity | 152.2872999999998 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3548 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 602.206227816 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 |
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200 ppm
180
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140
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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 = 602.68 g/mol. Edit any field — others recompute live.
