Ars-1620

C₂₁H₁₇ClF₂N₄O₂CAS 1698055-85-4430.84 g/mol

Open in Covalent MOL file

Alkene Amide Aryl halide Phenol Tertiary amine

Properties

Molecular formula: C₂₁H₁₇ClF₂N₄O₂
Molar mass: 430.84 g/mol
Exact mass: 430.1008 Da
logP: 3.77Crippen estimate
Polar surface area: 69.6 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 3

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

1698055-85-4

SMILES

C=CC(=O)N1CCN(CC1)C2=NC=NC3=C(C(=C(C=C32)Cl)C4=C(C=CC=C4F)O)F

InChIKey

ZRPZPNYZFSJUPA-UHFFFAOYSA-N

InChI

InChI=1S/C21H17ClF2N4O2/c1-2-16(30)27-6-8-28(9-7-27)21-12-10-13(22)17(19(24)20(12)25-11-26-21)18-14(23)4-3-5-15(18)29/h2-5,10-11,29H,1,6-9H2

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Work with Ars-1620

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

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

Elsewhere

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