Lumacaftor

C₂₄H₁₈F₂N₂O₅CAS 936727-05-8452.41 g/mol

Open in Covalent MOL file

Acetal Alkyl halide Carboxylic acid Ether

Properties

Molecular formula: C₂₄H₁₈F₂N₂O₅
Molar mass: 452.41 g/mol
Exact mass: 452.1184 Da
logP: 5.40Crippen estimate
Polar surface area: 101.2 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 5

Hazards

Danger

H301 Toxic if swallowed25% of notifiers
H302 Harmful if swallowed25% of notifiers
H312 Harmful in contact with skin25% of notifiers
H315 Causes skin irritation25% of notifiers
H318 Causes serious eye damage25% of notifiers
H319 Causes serious eye irritation25% of notifiers
H335 May cause respiratory irritation25% of notifiers
H360 May damage fertility or the unborn child25% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure25% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

936727-05-8

SMILES

Cc1ccc(N=C(O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1

InChIKey

UFSKUSARDNFIRC-UHFFFAOYSA-N

InChI

InChI=1S/C24H18F2N2O5/c1-13-5-8-19(27-20(13)14-3-2-4-15(11-14)21(29)30)28-22(31)23(9-10-23)16-6-7-17-18(12-16)33-24(25,26)32-17/h2-8,11-12H,9-10H2,1H3,(H,29,30)(H,27,28,31)

Weigh it out

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

Names and synonyms

5 names

Benzoic acid, 3-[6-[[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbonyl]amino]-3-methyl-2-pyridinyl]-
3-[6-[[[1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid
VRT 826809
VX 809
3-[6-[[[1-(2,2-Difluorobenzo[d][1,3]dioxol-5-yl)cyclopropyl]carbonyl]amino]-3-methylpyridin-2-yl]benzoic acid

Work with Lumacaftor

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-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarboxylic acid862574-88-744 % similar 2,2-Difluoro-1,3-benzodioxole-5-carboxylic acid656-46-244 % similar 4'-Trifluoromethyl-biphenyl-3-carboxylic acid199528-28-437 % similar 3'-Trifluoromethylbiphenyl-3-carboxylic acid168619-05-436 % similar 3′,4′-Dimethoxy[1,1′-biphenyl]-3-carboxylic acid676348-31-535 % similar 4-Methyl-3-(trifluoromethyl)benzoic acid261952-01-634 % similar 3'-Methyl-biphenyl-3-carboxylic acid158619-46-633 % similar 3-Chloro-4-(trifluoromethoxy)benzoic acid158580-93-933 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook