5-Fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-3-pyridinecarbonitrile

C₁₈H₁₆F₂N₆CAS 905586-69-8354.36 g/mol

Open in Covalent MOL file

Aryl halide Nitrile Secondary amine

Properties

Molecular formula: C₁₈H₁₆F₂N₆
Molar mass: 354.36 g/mol
Exact mass: 354.1405 Da
logP: 4.18Crippen estimate
Polar surface area: 89.4 Å²
H-bond donors / acceptors: 3 / 5
Rotatable bonds: 5
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

905586-69-8

SMILES

CC1=CC(=NN1)NC2=C(C=C(C(=N2)N[C@@H](C)C3=CC=C(C=C3)F)C#N)F

InChIKey

SUNXHXDJOIXABJ-NSHDSACASA-N

InChI

InChI=1S/C18H16F2N6/c1-10-7-16(26-25-10)23-18-15(20)8-13(9-21)17(24-18)22-11(2)12-3-5-14(19)6-4-12/h3-8,11H,1-2H3,(H3,22,23,24,25,26)/t11-/m0/s1

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Work with 5-Fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-3-pyridinecarbonitrile

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-Chloro-N2-[(1S)-1-(5-fluoro-2-pyrimidinyl)ethyl]-N4-(5-methyl-1H-pyrazol-3-yl)-2,4-pyrimidinediamine935666-88-944 % similar 2,4-Difluorobenzonitrile3939-09-131 % similar 2,5-Difluorobenzonitrile64248-64-231 % similar

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

Elsewhere

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