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877400-66-3 molecular structure
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3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine

ChemBase ID: 53224
Molecular Formular: C21H22Cl2FN5O
Molecular Mass: 450.3366832
Monoisotopic Mass: 449.11854393
SMILES and InChIs

SMILES:
c1cc(c(c(c1Cl)C(Oc1c(ncc(c1)c1cn(nc1)C1CCNCC1)N)C)Cl)F
Canonical SMILES:
Nc1ncc(cc1OC(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)
InChIKey:
KTEIFNKAUNYNJU-UHFFFAOYSA-N

Cite this record

CBID:53224 http://www.chembase.cn/molecule-53224.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine
IUPAC Traditional name
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine
Synonyms
3-(1-(2,6-Dichloro-3-fluorophenyl)ethoxy)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)pyridin-2-amine
CAS Number
877400-66-3
MDL Number
MFCD14708244
PubChem SID
162057987
PubChem CID
11597571

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
057998 external link Add to cart Please log in.
Data Source Data ID
PubChem 11597571 external link

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

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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