Crizotinib

C₂₁H₂₂Cl₂FN₅OCAS 877399-52-5450.34 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
Melting point: 192 °C
logP: 5.04Crippen estimate
Polar surface area: 78.0 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 5
Stereocentres: Rin SMILES atom order

Hazards

Danger

H317 May cause an allergic skin reaction100% of notifiers
H318 Causes serious eye damage38.7% of notifiers
H319 Causes serious eye irritation60% of notifiers
H341 Suspected of causing genetic defects100% of notifiers
H400 Very toxic to aquatic life61.3% of notifiers

Aggregated from 75 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P305+P354+P338, P317, P318, P321, P333+P317, P337+P317, P362+P364, P391, P405, P501

Identifiers

CAS number

877399-52-5

SMILES

C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl

InChIKey

KTEIFNKAUNYNJU-GFCCVEGCSA-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-/m1/s1

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

Names and synonyms

8 names

2-Pyridinamine, 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-piperidinyl)-1H-pyrazol-4-yl]-
3-[(1R)-1-(2,6-Dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-piperidinyl)-1H-pyrazol-4-yl]-2-pyridinamine
[3-[[(R)-1-(2,6-Dichloro-3-fluorophenyl)ethyl]oxy]-5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-yl]amine
PF 2341066
PF 02341066
(R)-3-[1-(2,6-Dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-ylamine
Xalkori
3-((R)-1-(2,6-Dichloro-3-fluorophenyl)ethoxy)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)pyridin-2-amine

Work with 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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(S)-Crizotinib1374356-45-2Enantiomer

Similar compounds

5-Bromo-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-pyridinamine877399-00-360 % similar (R)-3-(1-(2,6-Dichloro-3-fluorophenyl)ethoxy)-2-nitropyridine877397-70-141 % similar X-3761365267-27-140 % 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

Elsewhere

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