873054-44-5
Product Name:
Ivacaftor
Formula:
C24H28N2O3
Synonyms:
CFTR Potentiator, VX-770 - CAS 873054-44-5 - Calbiochem;N-(5-Hydroxy-2,4- bis(2-methyl-2-propanyl)phenyl]-4-oxo-1,4-dihydro-3-quinolinecarboxamide, Cystic Fibrosis Transmembrane Conductance Regulator Potentiator, VX 770, Ivacaftor, Kalydeco;N-(5-Hydroxy-2,4-bis(2-methyl-2-propanyl)phenyl]-4-oxo-1,4-dihydro-3-quinolinecarboxamide, Cystic Fibrosis Transmembrane Conductance Regulator Potentiator, VX 770, Ivacaftor, Kalydeco
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CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Boiling Point | 550.4 |
| Melting Point | 212-215 |
| Solubility | low (<0.05 µg/mL) |
| LogP | 3.13 |
| Dissociation Constants | 11.08, 1.5 |
COMPUTED DESCRIPTORS
| Molecular Weight | 392.5 g/mol |
|---|---|
| XLogP3 | 5.6 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Exact Mass | 392.20999276 g/mol |
| Monoisotopic Mass | 392.20999276 g/mol |
| Topological Polar Surface Area | 78.4 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 671 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Ivacaftor is an aromatic amide obtained by formal condensation of the carboxy group of 4-oxo-1,4-dihydroquinoline-3-carboxylic acid with the amino group of 5-amino-2,4-di-tert-butylphenol. Used for the treatment of cystic fibrosis. It has a role as a CFTR potentiator and an orphan drug. It is a quinolone, a member of phenols, an aromatic amide and a monocarboxylic acid amide.