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

C23H22Cl2FNO — CID 159784982

IUPAC2-[4-[[2-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]ethanol;hydrochloride
SMILESCl.OCCc1ccc(Cc2cc(-c3ccc(F)c(Cl)c3)nc3c2CCC3)cc1
InChIInChI=1S/C23H21ClFNO.ClH/c24-20-13-17(8-9-21(20)25)23-14-18(19-2-1-3-22(19)26-23)12-16-6-4-15(5-7-16)10-11-27;/h4-9,13-14,27H,1-3,10-12H2;1H
InChIKeyMJCIKZYJRIDDTM-UHFFFAOYSA-N
MW418.34 g/mol
LogP5.58
Rot. Bonds5

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

2-[4-[[2-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]ethanol;hydrochloride (PubChem CID 159784982) has the molecular formula C23H22Cl2FNO and a molecular weight of 418.34 g/mol. Its IUPAC name is 2-[4-[[2-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[4-[[2-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]ethanol;hydrochloride
PubChem CID159784982
Molecular FormulaC23H22Cl2FNO
Molecular Weight418.34 g/mol
Exact Mass417.11
IUPAC Name2-[4-[[2-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]ethanol;hydrochloride
SMILESCl.OCCc1ccc(Cc2cc(-c3ccc(F)c(Cl)c3)nc3c2CCC3)cc1
InChIInChI=1S/C23H21ClFNO.ClH/c24-20-13-17(8-9-21(20)25)23-14-18(19-2-1-3-22(19)26-23)12-16-6-4-15(5-7-16)10-11-27;/h4-9,13-14,27H,1-3,10-12H2;1H
InChIKeyMJCIKZYJRIDDTM-UHFFFAOYSA-N
XLogP5.58
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.34
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]ethanol;hydrochloride?
The IUPAC name of 2-[4-[[2-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]ethanol;hydrochloride (CID 159784982) is 2-[4-[[2-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]ethanol;hydrochloride.
What is the SMILES notation for 2-[4-[[2-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]ethanol;hydrochloride?
The canonical SMILES for 2-[4-[[2-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]ethanol;hydrochloride is Cl.OCCc1ccc(Cc2cc(-c3ccc(F)c(Cl)c3)nc3c2CCC3)cc1.
What is the InChIKey of 2-[4-[[2-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]ethanol;hydrochloride?
The InChIKey is MJCIKZYJRIDDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFNO.ClH/c24-20-13-17(8-9-21(20)25)23-14-18(19-2-1-3-22(19)26-23)12-16-6-4-15(5-7-16)10-11-27;/h4-9,13-14,27H,1-3,10-12H2;1H.
What are the key properties of 2-[4-[[2-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]ethanol;hydrochloride?
2-[4-[[2-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]ethanol;hydrochloride has a molecular weight of 418.34 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]ethanol;hydrochloride is sourced from PubChem (CID 159784982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).