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Molecule
Ivacaftor
CAS: 873054-44-5 · C24H28N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 873054-44-5
- Molecular Formula
- C24H28N2O3
- Molecular Mass
- 392.50 g/mol
Identifiers
CAS Registry Number
873054-44-5
SMILES
CC(C)(C)c1cc(C(C)(C)C)c(N=C(O)c2c[nH]c3ccccc3c2=O)cc1O
InChI Key
PURKAOJPTOLRMP-UHFFFAOYSA-N
InChI
InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)
Names and Synonyms
- Ivacaftor Common Name
- 3-Quinolinecarboxamide, N-[2,4-bis(1,1-dimethylethyl)-5-hydroxyphenyl]-1,4-dihydro-4-oxo- Synonym
- N-[2,4-Bis(1,1-dimethylethyl)-5-hydroxyphenyl]-1,4-dihydro-4-oxo-3-quinolinecarboxamide Synonym
- VX 770 Synonym
- Ivacaftor Synonym
- Kalydeco Synonym
- N-(2,4-Di-tert-butyl-5-hydroxyphenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide Synonym
- N-[2,4-Bis(1,1-dimethylethyl)-5-hydroxyphenyl]-1,4-dihydro-4-oxoquinoline-3-carboxamide Synonym
- N-[2,4-Di(tert-butyl)-5-hydroxyphenyl]-4-oxo-1H,4H-quinoline-3-carboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 392.50 g/mol | CAS Common Chemistry |
| 392.49900000000014 g/mol | RDKit | |
| 392.499 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC(O)=C(C=C1C(C)(C)C)C(C)(C)C)C2=CNC=3C=CC=CC3C2=O | CAS Common Chemistry |
| InChI | InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29) | CAS Common Chemistry |
| InChI Key | InChIKey=PURKAOJPTOLRMP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ivacaftor | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 85.68 Ų | RDKit |
| 81.89 Ų | chempirical lib | |
| LogP | 5.465000000000005 | RDKit |
| 5.465 | RDKit | |
| Molar Refractivity | 118.90130000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 392.2099927559999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
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MW = 392.50 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C24H28N2O3.
