N-(6-Fluoro-1H-indazol-5-yl)-2-methyl-6-oxo-4-[4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydro-3-pyridinecarboxamide

C₂₁H₁₆F₄N₄O₂CAS 864082-47-3432.38 g/mol

Open in Covalent MOL file

Alkene Alkyl halide Amide Aryl halide Lactam

Properties

Molecular formula: C₂₁H₁₆F₄N₄O₂
Molar mass: 432.38 g/mol
Exact mass: 432.1209 Da
logP: 4.24Crippen estimate
Polar surface area: 86.9 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 3

Hazards

Danger

H301 Toxic if swallowed100% of notifiers

Aggregated from 38 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P316, P321, P330, P405, P501

Identifiers

CAS number

864082-47-3

SMILES

CC1=C(C(CC(=O)N1)C2=CC=C(C=C2)C(F)(F)F)C(=O)NC3=C(C=C4C(=C3)C=NN4)F

InChIKey

OLIIUAHHAZEXEX-UHFFFAOYSA-N

InChI

InChI=1S/C21H16F4N4O2/c1-10-19(20(31)28-17-6-12-9-26-29-16(12)8-15(17)22)14(7-18(30)27-10)11-2-4-13(5-3-11)21(23,24)25/h2-6,8-9,14H,7H2,1H3,(H,26,29)(H,27,30)(H,28,31)

Characterization data

Calculated from the structure, in the form journals print them.

[M + H]+

[M + H]+ Calcd for C21H17F4N4O2 433.1282

[M + Na]+

[M + Na]+ Calcd for C21H16F4N4NaO2 455.1102

[M − H]−

[M − H]− Calcd for C21H15F4N4O2 431.1137

Elemental analysis

Anal. Calcd for C21H16F4N4O2: C, 58.34; H, 3.73; N, 12.96.

Weigh it out

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

Names and synonyms

1 name

4-(4-(Trifluoromethyl)phenyl)-N-(6-fluoro-1H-indazol-5-yl)-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxamide

Work with N-(6-Fluoro-1H-indazol-5-yl)-2-methyl-6-oxo-4-[4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydro-3-pyridinecarboxamide

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

Elsewhere

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