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

C25H24ClNO2 — CID 90338527

IUPAC2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(Cc2cc(-c3cccc(Cl)c3)nc3c2CCC3)cc1
InChIInChI=1S/C25H24ClNO2/c1-25(2,24(28)29)19-11-9-16(10-12-19)13-18-15-23(17-5-3-6-20(26)14-17)27-22-8-4-7-21(18)22/h3,5-6,9-12,14-15H,4,7-8,13H2,1-2H3,(H,28,29)
InChIKeyWHJWVQWEHZFKKK-UHFFFAOYSA-N
MW405.93 g/mol
LogP5.84
Rot. Bonds5

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

2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]-2-methylpropanoic acid (PubChem CID 90338527) has the molecular formula C25H24ClNO2 and a molecular weight of 405.93 g/mol. Its IUPAC name is 2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]-2-methylpropanoic acid
PubChem CID90338527
Molecular FormulaC25H24ClNO2
Molecular Weight405.93 g/mol
Exact Mass405.15
IUPAC Name2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(Cc2cc(-c3cccc(Cl)c3)nc3c2CCC3)cc1
InChIInChI=1S/C25H24ClNO2/c1-25(2,24(28)29)19-11-9-16(10-12-19)13-18-15-23(17-5-3-6-20(26)14-17)27-22-8-4-7-21(18)22/h3,5-6,9-12,14-15H,4,7-8,13H2,1-2H3,(H,28,29)
InChIKeyWHJWVQWEHZFKKK-UHFFFAOYSA-N
XLogP5.84
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.93
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]-2-methylpropanoic acid with MolForge

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Related Compounds

Zatolmilast
CID 90111638
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)methyl)phenyl)acetamide
CID 90338579
2-(4-tert-Butyl-phenyl)-6-(3,4-dichloro-phenyl)-isonicotinic acid
CID 44293235
Methyl 2-(4-((2-(3-chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl)methyl)phenyl)acetate
CID 90111620
2-[2-Chloro-6-(2-methylpropyl)-3-pyridinyl]propanoic acid
CID 12508540
2-[4-[[6-(3-Chlorophenyl)-3-ethyl-2-methyl-4-pyridyl]amino]phenyl]acetic acid
CID 74220909
4-[4-[[2-(3-Chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]butanoic acid
CID 74220912
US11401286, Example 266
CID 90109690
US11401286, Example 127
CID 90338476
US11401286, Example 128
CID 90338495
US11401286, Example 262
CID 90338567

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]-2-methylpropanoic acid (CID 90338527) is 2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccc(Cc2cc(-c3cccc(Cl)c3)nc3c2CCC3)cc1.
What is the InChIKey of 2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]-2-methylpropanoic acid?
The InChIKey is WHJWVQWEHZFKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO2/c1-25(2,24(28)29)19-11-9-16(10-12-19)13-18-15-23(17-5-3-6-20(26)14-17)27-22-8-4-7-21(18)22/h3,5-6,9-12,14-15H,4,7-8,13H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]-2-methylpropanoic acid?
2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]-2-methylpropanoic acid has a molecular weight of 405.93 g/mol, XLogP of 5.84, 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-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 90338527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).