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

C23H22ClN3O — CID 90110531

IUPAC3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propanamide
SMILESNC(=O)CCc1ccc(Nc2cc(-c3cccc(Cl)c3)nc3c2CCC3)cc1
InChIInChI=1S/C23H22ClN3O/c24-17-4-1-3-16(13-17)21-14-22(19-5-2-6-20(19)27-21)26-18-10-7-15(8-11-18)9-12-23(25)28/h1,3-4,7-8,10-11,13-14H,2,5-6,9,12H2,(H2,25,28)(H,26,27)
InChIKeyFYDGODWYUZSZIB-UHFFFAOYSA-N
MW391.90 g/mol
LogP5.05
Rot. Bonds6

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

3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propanamide (PubChem CID 90110531) has the molecular formula C23H22ClN3O and a molecular weight of 391.90 g/mol. Its IUPAC name is 3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propanamide.

Molecular Properties

Compound Name3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propanamide
PubChem CID90110531
Molecular FormulaC23H22ClN3O
Molecular Weight391.90 g/mol
Exact Mass391.15
IUPAC Name3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propanamide
SMILESNC(=O)CCc1ccc(Nc2cc(-c3cccc(Cl)c3)nc3c2CCC3)cc1
InChIInChI=1S/C23H22ClN3O/c24-17-4-1-3-16(13-17)21-14-22(19-5-2-6-20(19)27-21)26-18-10-7-15(8-11-18)9-12-23(25)28/h1,3-4,7-8,10-11,13-14H,2,5-6,9,12H2,(H2,25,28)(H,26,27)
InChIKeyFYDGODWYUZSZIB-UHFFFAOYSA-N
XLogP5.05
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.90
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propanamide?
The IUPAC name of 3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propanamide (CID 90110531) is 3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propanamide.
What is the SMILES notation for 3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propanamide?
The canonical SMILES for 3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propanamide is NC(=O)CCc1ccc(Nc2cc(-c3cccc(Cl)c3)nc3c2CCC3)cc1.
What is the InChIKey of 3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propanamide?
The InChIKey is FYDGODWYUZSZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O/c24-17-4-1-3-16(13-17)21-14-22(19-5-2-6-20(19)27-21)26-18-10-7-15(8-11-18)9-12-23(25)28/h1,3-4,7-8,10-11,13-14H,2,5-6,9,12H2,(H2,25,28)(H,26,27).
What are the key properties of 3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propanamide?
3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propanamide has a molecular weight of 391.90 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propanamide is sourced from PubChem (CID 90110531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).