2-[4-[[2-(3-chloro-5-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]ethanol;hydrochloride

C22H21Cl2FN2O — CID 90110516

IUPAC2-[4-[[2-(3-chloro-5-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]ethanol;hydrochloride
SMILESCl.OCCc1ccc(Nc2cc(-c3cc(F)cc(Cl)c3)nc3c2CCC3)cc1
InChIInChI=1S/C22H20ClFN2O.ClH/c23-16-10-15(11-17(24)12-16)21-13-22(19-2-1-3-20(19)26-21)25-18-6-4-14(5-7-18)8-9-27;/h4-7,10-13,27H,1-3,8-9H2,(H,25,26);1H
InChIKeyZPRYKFJIIOQZAQ-UHFFFAOYSA-N
MW419.33 g/mol
LogP5.73
Rot. Bonds5

About 2-[4-[[2-(3-chloro-5-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]ethanol;hydrochloride

2-[4-[[2-(3-chloro-5-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]ethanol;hydrochloride (PubChem CID 90110516) has the molecular formula C22H21Cl2FN2O and a molecular weight of 419.33 g/mol. Its IUPAC name is 2-[4-[[2-(3-chloro-5-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[4-[[2-(3-chloro-5-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]ethanol;hydrochloride
PubChem CID90110516
Molecular FormulaC22H21Cl2FN2O
Molecular Weight419.33 g/mol
Exact Mass418.10
IUPAC Name2-[4-[[2-(3-chloro-5-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]ethanol;hydrochloride
SMILESCl.OCCc1ccc(Nc2cc(-c3cc(F)cc(Cl)c3)nc3c2CCC3)cc1
InChIInChI=1S/C22H20ClFN2O.ClH/c23-16-10-15(11-17(24)12-16)21-13-22(19-2-1-3-20(19)26-21)25-18-6-4-14(5-7-18)8-9-27;/h4-7,10-13,27H,1-3,8-9H2,(H,25,26);1H
InChIKeyZPRYKFJIIOQZAQ-UHFFFAOYSA-N
XLogP5.73
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.33
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(3-chloro-5-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]ethanol;hydrochloride?
The IUPAC name of 2-[4-[[2-(3-chloro-5-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]ethanol;hydrochloride (CID 90110516) is 2-[4-[[2-(3-chloro-5-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]ethanol;hydrochloride.
What is the SMILES notation for 2-[4-[[2-(3-chloro-5-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]ethanol;hydrochloride?
The canonical SMILES for 2-[4-[[2-(3-chloro-5-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]ethanol;hydrochloride is Cl.OCCc1ccc(Nc2cc(-c3cc(F)cc(Cl)c3)nc3c2CCC3)cc1.
What is the InChIKey of 2-[4-[[2-(3-chloro-5-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]ethanol;hydrochloride?
The InChIKey is ZPRYKFJIIOQZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O.ClH/c23-16-10-15(11-17(24)12-16)21-13-22(19-2-1-3-20(19)26-21)25-18-6-4-14(5-7-18)8-9-27;/h4-7,10-13,27H,1-3,8-9H2,(H,25,26);1H.
What are the key properties of 2-[4-[[2-(3-chloro-5-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]ethanol;hydrochloride?
2-[4-[[2-(3-chloro-5-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]ethanol;hydrochloride has a molecular weight of 419.33 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(3-chloro-5-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]ethanol;hydrochloride is sourced from PubChem (CID 90110516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).