2-Pyridinecarboxamide, 4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]-3-fluorophenoxy]-N-methyl-, hydrochloride (1:1)

C₂₁H₁₆Cl₂F₄N₄O₃CAS 835621-07-3519.28 g/mol

Open in Covalent MOL file

Alkyl halide Amide Aryl halide Ether

Properties

Molecular formula: C₂₁H₁₆Cl₂F₄N₄O₃
Molar mass: 519.28 g/mol
Exact mass: 518.0536 Da
logP: 6.12Crippen estimate
Polar surface area: 95.8 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 5

Identifiers

CAS number

835621-07-3

SMILES

CNC(=O)c1cc(Oc2ccc(NC(O)=Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1.Cl

InChIKey

ACSWJKPZXNIVMY-UHFFFAOYSA-N

InChI

InChI=1S/C21H15ClF4N4O3.ClH/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26;/h2-10H,1H3,(H,27,31)(H2,29,30,32);1H

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Names and synonyms

1 names

2-Pyridinecarboxamide, 4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]-3-fluorophenoxy]-N-methyl-, monohydrochloride

Work with 2-Pyridinecarboxamide, 4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]-3-fluorophenoxy]-N-methyl-, hydrochloride (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

Similar compounds

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

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