chempirical

Plx 3397

C20H15ClF3N5CAS 1029044-16-3417.82 g/mol

Open in Covalent MOL file
FFFHNNHNClNN
Alkyl halideAryl halideSecondary amine

Properties

Molecular formula
C20H15ClF3N5
Molar mass
417.82 g/mol
Exact mass
417.0968 Da
logP
5.23Crippen estimate
Polar surface area
66.5 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
5

Identifiers

CAS number
1029044-16-3
SMILES
FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
InChIKey
JGWRKYUXBBNENE-UHFFFAOYSA-N
InChI
InChI=1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names
  • 3-Pyridinemethanamine, N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-6-(trifluoromethyl)-
  • N-[5-[(5-Chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-6-(trifluoromethyl)-3-pyridinemethanamine
  • Pexidartinib
  • Turalio

Work with Plx 3397

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-(Chloromethyl)-2-(trifluoromethyl)pyridine386715-33-937 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook