chempirical

Setipiprant

C24H19FN2O3CAS 866460-33-5402.43 g/mol

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OHONFNO
AmideAryl halideCarboxylic acid

Properties

Molecular formula
C24H19FN2O3
Molar mass
402.43 g/mol
Exact mass
402.1380 Da
logP
4.22Crippen estimate
Polar surface area
62.5 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
3

Identifiers

CAS number
866460-33-5
SMILES
O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccc3ccccc13)CC2
InChIKey
IHAXLPDVOWLUOS-UHFFFAOYSA-N
InChI
InChI=1S/C24H19FN2O3/c25-16-8-9-21-19(12-16)20-13-26(11-10-22(20)27(21)14-23(28)29)24(30)18-7-3-5-15-4-1-2-6-17(15)18/h1-9,12H,10-11,13-14H2,(H,28,29)

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Names and synonyms

4 names
  • 5H-Pyrido[4,3-b]indole-5-acetic acid, 8-fluoro-1,2,3,4-tetrahydro-2-(1-naphthalenylcarbonyl)-
  • 8-Fluoro-1,2,3,4-tetrahydro-2-(1-naphthalenylcarbonyl)-5H-pyrido[4,3-b]indole-5-acetic acid
  • ACT 129968
  • 2-(2-(1-Naphthoyl)-8-fluoro-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)acetic acid

Work with Setipiprant

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

N-(Carboxymethyl)acridone38609-97-136 % similar Ramatroban116649-85-535 % similar 3-(3-Fluorophenyl)propionic acid458-45-734 % similar 3-Fluorophenylacetic acid331-25-933 % similar Alrestatin51411-04-231 % similar 1-Naphthaleneacetic acid86-87-331 % similar N-Phthaloyl-β-alanine3339-73-931 % similar 1H-Indole-1-acetic acid24297-59-430 % similar

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

Elsewhere

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