chempirical

Vonoprazan

C17H16FN3O2SCAS 881681-00-1345.39 g/mol

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NHFNSOON
Aryl halideSecondary amine

Properties

Molecular formula
C17H16FN3O2S
Molar mass
345.39 g/mol
Exact mass
345.0947 Da
logP
2.65Crippen estimate
Polar surface area
64.0 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
5

Identifiers

CAS number
881681-00-1
SMILES
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1
InChIKey
BFDBKMOZYNOTPK-UHFFFAOYSA-N
InChI
InChI=1S/C17H16FN3O2S/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14/h2-9,11-12,19H,10H2,1H3

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Names and synonyms

4 names
  • 1H-Pyrrole-3-methanamine, 5-(2-fluorophenyl)-N-methyl-1-(3-pyridinylsulfonyl)-
  • 5-(2-Fluorophenyl)-N-methyl-1-(3-pyridinylsulfonyl)-1H-pyrrole-3-methanamine
  • 1-[5-(2-Fluorophenyl)-1-[(pyridin-3-yl)sulfonyl]-1H-pyrrol-3-yl]-N-methylmethanamine
  • TAK 438 free form

Work with Vonoprazan

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

5-(2-Fluorophenyl)-N-methyl-1-(3-pyridinylsulfonyl)-1H-pyrrole-3-methanamine (2E)-2-butenedioate (1:1)1260141-27-282 % similar 5-(2-Fluorophenyl)-N-methyl-1-(3-pyridinylsulfonyl)-1H-pyrrole-3-methanamine (2E)-2-butenedioate (1:1)881681-01-282 % similar 5-(2-Fluorophenyl)-1-(3-pyridinylsulfonyl)-1H-pyrrole-3-carboxaldehyde881677-11-863 % similar N-Methyl-3-pyridinemethanamine20173-04-039 % similar

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

Elsewhere

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