5-Fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-3-pyridinecarbonitrile
Properties
- Molecular formula
- C18H16F2N6
- Molar mass
- 354.36 g/mol
- Exact mass
- 354.1405 Da
- logP
- 4.18Crippen estimate
- Polar surface area
- 89.4 Ų
- 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.
Identifiers
CAS number
905586-69-8SMILES
CC1=CC(=NN1)NC2=C(C=C(C(=N2)N[C@@H](C)C3=CC=C(C=C3)F)C#N)FInChIKey
SUNXHXDJOIXABJ-NSHDSACASA-NInChI
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/s1Characterization data
Calculated from the structure, in the form journals print them.
[M + H]+
[M + H]+ Calcd for C18H17F2N6 355.1477[M + Na]+
[M + Na]+ Calcd for C18H16F2N6Na 377.1297[M − H]−
[M − H]− Calcd for C18H15F2N6 353.1332Elemental analysis
Anal. Calcd for C18H16F2N6: C, 61.01; H, 4.55; N, 23.72.Weigh it out
Type any one amount. The others follow from the molar mass.
Work with 5-Fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-3-pyridinecarbonitrile
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.