(S)-Crizotinib

C₂₁H₂₂Cl₂FN₅OCAS 1374356-45-2450.34 g/mol

Open in Covalent MOL file

Aryl halide Ether Primary amine Secondary amine

Properties

Molecular formula: C₂₁H₂₂Cl₂FN₅O
Molar mass: 450.34 g/mol
Exact mass: 449.1185 Da
logP: 5.04Crippen estimate
Polar surface area: 78.0 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 5
Stereocentres: Sin SMILES atom order

Identifiers

CAS number

1374356-45-2

SMILES

C[C@@H](C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)N

InChIKey

KTEIFNKAUNYNJU-LBPRGKRZSA-N

InChI

InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m0/s1

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Names and synonyms

1 names

2-Pyridinamine, 3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-piperidinyl)-1H-pyrazol-4-yl]-

Work with (S)-Crizotinib

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-Bromo-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-pyridinamine877399-00-360 % similar (10R)-7-Amino-12-fluoro-10,15,16,17-tetrahydro-2,10,16-trimethyl-15-oxo-2H-4,8-methenopyrazolo[4,3-H][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile1454846-35-531 % similar (αR)-2,6-Dichloro-3-fluoro-α-methylbenzenemethanol330156-50-831 % similar (αS)-2,6-Dichloro-3-fluoro-α-methylbenzenemethanol877397-65-431 % similar Methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate1454848-00-030 % similar

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

Same formula

Crizotinib877399-52-5

Elsewhere

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