6-[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid

C25H24ClFN2O2 — CID 110162019

IUPAC6-[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(C2CCCN2Cc2cccc(Cl)c2)nc1CCc1ccc(F)cc1
InChIInChI=1S/C25H24ClFN2O2/c26-19-4-1-3-18(15-19)16-29-14-2-5-24(29)23-13-11-21(25(30)31)22(28-23)12-8-17-6-9-20(27)10-7-17/h1,3-4,6-7,9-11,13,15,24H,2,5,8,12,14,16H2,(H,30,31)
InChIKeyQSFKJTMKQIFPIK-UHFFFAOYSA-N
MW438.93 g/mol
LogP5.69
Rot. Bonds7

About 6-[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid

6-[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid (PubChem CID 110162019) has the molecular formula C25H24ClFN2O2 and a molecular weight of 438.93 g/mol. Its IUPAC name is 6-[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid
PubChem CID110162019
Molecular FormulaC25H24ClFN2O2
Molecular Weight438.93 g/mol
Exact Mass438.15
IUPAC Name6-[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(C2CCCN2Cc2cccc(Cl)c2)nc1CCc1ccc(F)cc1
InChIInChI=1S/C25H24ClFN2O2/c26-19-4-1-3-18(15-19)16-29-14-2-5-24(29)23-13-11-21(25(30)31)22(28-23)12-8-17-6-9-20(27)10-7-17/h1,3-4,6-7,9-11,13,15,24H,2,5,8,12,14,16H2,(H,30,31)
InChIKeyQSFKJTMKQIFPIK-UHFFFAOYSA-N
XLogP5.69
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.93
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid (CID 110162019) is 6-[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid is O=C(O)c1ccc(C2CCCN2Cc2cccc(Cl)c2)nc1CCc1ccc(F)cc1.
What is the InChIKey of 6-[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid?
The InChIKey is QSFKJTMKQIFPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN2O2/c26-19-4-1-3-18(15-19)16-29-14-2-5-24(29)23-13-11-21(25(30)31)22(28-23)12-8-17-6-9-20(27)10-7-17/h1,3-4,6-7,9-11,13,15,24H,2,5,8,12,14,16H2,(H,30,31).
What are the key properties of 6-[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid?
6-[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid has a molecular weight of 438.93 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 110162019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).