Ivacaftor

C₂₄H₂₈N₂O₃CAS 873054-44-5392.50 g/mol

Open in Covalent MOL file

Phenol

Properties

Molecular formula: C₂₄H₂₈N₂O₃
Molar mass: 392.50 g/mol
Exact mass: 392.2100 Da
logP: 5.46Crippen estimate
Polar surface area: 85.7 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation33.3% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H335 May cause respiratory irritation33.3% of notifiers
H361 Suspected of damaging fertility or the unborn child33.3% of notifiers
H361fd Suspected of damaging fertility; Suspected of damaging the unborn child16.7% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

873054-44-5

SMILES

CC(C)(C)c1cc(C(C)(C)C)c(N=C(O)c2c[nH]c3ccccc3c2=O)cc1O

InChIKey

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)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names

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
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

Work with Ivacaftor

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,4-Dihydro-4-oxo-3-quinolinecarboxylic acid13721-01-246 % similar 4-Hydroxyquinoline-3-carboxylic acid ethyl ester26892-90-039 % similar 2,4-Dihydroxy-5-tert-butylbenzophenone4211-67-037 % similar Indole-3-carboxylic acid771-50-636 % similar 3-Hydroxy-N-1-naphthalenyl-2-naphthalenecarboxamide132-68-336 % similar Indoxyl480-93-335 % similar 1H-Indol-3-yl(2,2,3,3-tetramethylcyclopropyl)methanone895152-66-635 % similar Indole-3-glyoxylic acid1477-49-234 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Indacaterol312753-06-3 Naftopidil57149-07-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook