chempirical

Lumacaftor

C24H18F2N2O5CAS 936727-05-8452.41 g/mol

Open in Covalent MOL file
NHOOFFONOOH
AcetalAlkyl halideCarboxylic acidEther

Properties

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

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)

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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

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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 3′,4′-Dimethoxy[1,1′-biphenyl]-3-carboxylic acid676348-31-535 % similar 4-Methyl-3-(trifluoromethyl)benzoic acid261952-01-634 % similar 3-Methoxy-4-methylbenzoic acid7151-68-033 % similar 2′-Methoxy[1,1′-biphenyl]-3-carboxylic acid168618-47-132 % similar 2,2-Difluoro-1,3-benzodioxole-4-carboxylic acid126120-85-232 % similar 3′-Fluoro[1,1′-biphenyl]-3-carboxylic acid168619-04-332 % similar

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

Elsewhere

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