chempirical

As703026

C15H15FIN3O3CAS 1236699-92-5431.21 g/mol

Open in Covalent MOL file
IFNHNONHOHOH
AlcoholAmideAryl halideSecondary amine

Properties

Molecular formula
C15H15FIN3O3
Molar mass
431.21 g/mol
Exact mass
431.0142 Da
logP
1.65Crippen estimate
Polar surface area
94.5 Ų
H-bond donors / acceptors
4 / 5
Rotatable bonds
6
Stereocentres
Sin SMILES atom order

Hazards

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

Identifiers

CAS number
1236699-92-5
SMILES
C1=CC(=C(C=C1I)F)NC2=C(C=CN=C2)C(=O)NC[C@@H](CO)O
InChIKey
VIUAUNHCRHHYNE-JTQLQIEISA-N
InChI
InChI=1S/C15H15FIN3O3/c16-12-5-9(17)1-2-13(12)20-14-7-18-4-3-11(14)15(23)19-6-10(22)8-21/h1-5,7,10,20-22H,6,8H2,(H,19,23)/t10-/m0/s1

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Names and synonyms

1 names
  • Pimasertib

Work with As703026

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-((2R)-2,3-Dihydroxypropoxy)-3,4-difluoro-2-((2-fluoro-4-iodophenyl)amino)benzamide391210-10-945 % similar Gdc-06231168091-68-641 % similar 2-(2-Fluoro-4-iodoanilino)-3,4-difluorobenzoic acid391211-97-538 % similar Arry-424704, arry-704869357-68-637 % similar N-Desmethyl iomeprol77868-40-734 % similar Pd184352212631-79-333 % similar Cobimetinib934660-93-233 % similar 2-Fluoro-4-iodobenzoic acid124700-40-932 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook