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

C22H20ClFN2O — CID 90110517

IUPAC2-[4-[[2-(3-chloro-5-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]ethanol
SMILESOCCc1ccc(Nc2cc(-c3cc(F)cc(Cl)c3)nc3c2CCC3)cc1
InChIInChI=1S/C22H20ClFN2O/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)
InChIKeyQCWKQNGIUNWUBP-UHFFFAOYSA-N
MW382.87 g/mol
LogP5.31
Rot. Bonds5

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

2-[4-[[2-(3-chloro-5-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]ethanol (PubChem CID 90110517) has the molecular formula C22H20ClFN2O and a molecular weight of 382.87 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.

Molecular Properties

Compound Name2-[4-[[2-(3-chloro-5-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]ethanol
PubChem CID90110517
Molecular FormulaC22H20ClFN2O
Molecular Weight382.87 g/mol
Exact Mass382.12
IUPAC Name2-[4-[[2-(3-chloro-5-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]ethanol
SMILESOCCc1ccc(Nc2cc(-c3cc(F)cc(Cl)c3)nc3c2CCC3)cc1
InChIInChI=1S/C22H20ClFN2O/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)
InChIKeyQCWKQNGIUNWUBP-UHFFFAOYSA-N
XLogP5.31
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.87
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[4-[[2-(3-Chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]acetic acid
CID 74220843
2-[4-[[2-(3-Chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]ethanol
CID 74220907
3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propanamide
CID 90110531
2-[3-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]ethanol
CID 90338537
3-(4-((2-(3-Chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl)amino)phenyl)propan-1-ol
CID 90109450
2-(4-((2-(3-Chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl)amino)phenyl)ethanol
CID 90112745
US11401286, Example 113
CID 90338470
US11401286, Example 150
CID 90338477
2-(4-((2-(3-Chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl)methyl)phenyl)ethanol
CID 90338480
US11401286, Example 290
CID 90338524
US11401286, Example 112
CID 90338538
US11401286, Example 152
CID 90338544

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?
The IUPAC name of 2-[4-[[2-(3-chloro-5-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]ethanol (CID 90110517) is 2-[4-[[2-(3-chloro-5-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]ethanol.
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?
The canonical SMILES for 2-[4-[[2-(3-chloro-5-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]ethanol is 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?
The InChIKey is QCWKQNGIUNWUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O/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).
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?
2-[4-[[2-(3-chloro-5-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]ethanol has a molecular weight of 382.87 g/mol, XLogP of 5.31, 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 is sourced from PubChem (CID 90110517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).