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877399-52-5 molecular structure
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3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine

ChemBase ID: 797901
Molecular Formular: C21H22Cl2FN5O
Molecular Mass: 450.3366832
Monoisotopic Mass: 449.11854393
SMILES and InChIs

SMILES:
C[C@@H](Oc1cc(cnc1N)c1cn(nc1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl
Canonical SMILES:
Nc1ncc(cc1O[C@@H](c1c(Cl)ccc(c1Cl)F)C)c1cnn(c1)C1CCNCC1
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
InChIKey:
KTEIFNKAUNYNJU-GFCCVEGCSA-N

Cite this record

CBID:797901 http://www.chembase.cn/molecule-797901.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine
IUPAC Traditional name
crizotinib
Synonyms
Crizotinib
CAS Number
877399-52-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O9976 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.118933685  LogD (pH = 7.4) 0.9544419 
Log P 3.5741167  Molar Refractivity 128.4316 cm3
Polarizability 45.653618 Å3 Polar Surface Area 77.99 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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