5-(2-Fluorophenyl)-N-methyl-1-(3-pyridinylsulfonyl)-1H-pyrrole-3-methanamine (2E)-2-butenedioate (1:1)

C21H20FN3O6SCAS 881681-01-2461.46 g/mol

Open in Covalent MOL file
NHFNSOONOHOOOH
AlkeneAryl halideCarboxylic acidSecondary amine

Properties

Molecular formula
C21H20FN3O6S
Molar mass
461.46 g/mol
Exact mass
461.1057 Da
logP
2.36Crippen estimate
Polar surface area
138.6 Ų
H-bond donors / acceptors
3 / 6
Rotatable bonds
7
Double bonds
EE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
881681-01-2
SMILES
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1.O=C(O)/C=C/C(=O)O
InChIKey
ROGSHYHKHPCCJW-WLHGVMLRSA-N
InChI
InChI=1S/C17H16FN3O2S.C4H4O4/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;5-3(6)1-2-4(7)8/h2-9,11-12,19H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

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Names and synonyms

6 names
  • 1H-Pyrrole-3-methanamine, 5-(2-fluorophenyl)-N-methyl-1-(3-pyridinylsulfonyl)-, (2E)-2-butenedioate (1:1)
  • TAK 438 monofumarate
  • TAK 438
  • Vocinti
  • Takecab
  • Vonoprazan fumarate

Work with 5-(2-Fluorophenyl)-N-methyl-1-(3-pyridinylsulfonyl)-1H-pyrrole-3-methanamine (2E)-2-butenedioate (1:1)

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Fumaric acid110-17-8Free acid Maleic acid110-16-7Free acid, stereo not defined Poly(maleic acid)26099-09-2Free acid, stereo not defined Vonoprazan881681-00-1Free base Iron(II) fumarate141-01-5Salt Enalapril maleate76095-16-4Salt, diastereomer Pyrilamine maleate59-33-6Salt, stereo not defined Chlorpheniramine maleate113-92-8Salt, stereo not defined Timolol maleate26921-17-5Salt, diastereomer Sodium fumarate5873-57-4Salt Clemastine fumarate14976-57-9Salt Calcium fumarate19855-56-2Salt

Similar compounds

5-(2-Fluorophenyl)-1-(3-pyridinylsulfonyl)-1H-pyrrole-3-carboxaldehyde881677-11-856 % similar N-Methyl-3-pyridinemethanamine20173-04-032 % similar 3-(3-Pyridinyl)-2-propenoic acid1126-74-532 % similar trans-3-(3-Pyridyl)acrylic acid19337-97-432 % similar 3-(2-Fluorophenyl)-2-propenoic acid451-69-430 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Prulifloxacin123447-62-1

Elsewhere

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