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Ivacaftor
CAS: 873054-44-5 | C24H28N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
873054-44-5
Molecular Formula:
C24H28N2O3
Molecular Mass:
392.50 g/mol
Names and Synonyms:
Ivacaftor
3-Quinolinecarboxamide, N-[2,4-bis(1,1-dimethylethyl)-5-hydroxyphenyl]-1,4-dihydro-4-oxo-
N-[2,4-Bis(1,1-dimethylethyl)-5-hydroxyphenyl]-1,4-dihydro-4-oxo-3-quinolinecarboxamide
VX 770
Ivacaftor
Kalydeco
N-(2,4-Di-tert-butyl-5-hydroxyphenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide
N-[2,4-Bis(1,1-dimethylethyl)-5-hydroxyphenyl]-1,4-dihydro-4-oxoquinoline-3-carboxamide
N-[2,4-Di(tert-butyl)-5-hydroxyphenyl]-4-oxo-1H,4H-quinoline-3-carboxamide
Identifiers:
SMILES:
CC(C)(C)c1cc(C(C)(C)C)c(N=C(O)c2c[nH]c3ccccc3c2=O)cc1O
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)
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 | 392.50 g/mol | CAS Common Chemistry |
| 392.49900000000014 g/mol | RDKit | |
| 392.2099927559999 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 |
| LogP | 5.465000000000005 | RDKit |
| Molar Refractivity | 118.90130000000005 | RDKit |
