2-[(3R)-3-[[4-(2-chlorophenyl)phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid

C25H26ClN3O2 — CID 141306606

IUPAC2-[(3R)-3-[[4-(2-chlorophenyl)phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid
SMILESCCN(Cc1ccc(-c2ccccc2Cl)cc1)[C@@H]1CCN(c2ncccc2C(=O)O)C1
InChIInChI=1S/C25H26ClN3O2/c1-2-28(16-18-9-11-19(12-10-18)21-6-3-4-8-23(21)26)20-13-15-29(17-20)24-22(25(30)31)7-5-14-27-24/h3-12,14,20H,2,13,15-17H2,1H3,(H,30,31)/t20-/m1/s1
InChIKeyIQLHISNUQMXYJF-HXUWFJFHSA-N
MW435.96 g/mol
LogP5.20
Rot. Bonds7

About 2-[(3R)-3-[[4-(2-chlorophenyl)phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid

2-[(3R)-3-[[4-(2-chlorophenyl)phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 141306606) has the molecular formula C25H26ClN3O2 and a molecular weight of 435.96 g/mol. Its IUPAC name is 2-[(3R)-3-[[4-(2-chlorophenyl)phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3R)-3-[[4-(2-chlorophenyl)phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid
PubChem CID141306606
Molecular FormulaC25H26ClN3O2
Molecular Weight435.96 g/mol
Exact Mass435.17
IUPAC Name2-[(3R)-3-[[4-(2-chlorophenyl)phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid
SMILESCCN(Cc1ccc(-c2ccccc2Cl)cc1)[C@@H]1CCN(c2ncccc2C(=O)O)C1
InChIInChI=1S/C25H26ClN3O2/c1-2-28(16-18-9-11-19(12-10-18)21-6-3-4-8-23(21)26)20-13-15-29(17-20)24-22(25(30)31)7-5-14-27-24/h3-12,14,20H,2,13,15-17H2,1H3,(H,30,31)/t20-/m1/s1
InChIKeyIQLHISNUQMXYJF-HXUWFJFHSA-N
XLogP5.20
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.96
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[[4-(2-chlorophenyl)phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(3R)-3-[[4-(2-chlorophenyl)phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid (CID 141306606) is 2-[(3R)-3-[[4-(2-chlorophenyl)phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(3R)-3-[[4-(2-chlorophenyl)phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(3R)-3-[[4-(2-chlorophenyl)phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid is CCN(Cc1ccc(-c2ccccc2Cl)cc1)[C@@H]1CCN(c2ncccc2C(=O)O)C1.
What is the InChIKey of 2-[(3R)-3-[[4-(2-chlorophenyl)phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is IQLHISNUQMXYJF-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H26ClN3O2/c1-2-28(16-18-9-11-19(12-10-18)21-6-3-4-8-23(21)26)20-13-15-29(17-20)24-22(25(30)31)7-5-14-27-24/h3-12,14,20H,2,13,15-17H2,1H3,(H,30,31)/t20-/m1/s1.
What are the key properties of 2-[(3R)-3-[[4-(2-chlorophenyl)phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid?
2-[(3R)-3-[[4-(2-chlorophenyl)phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 435.96 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[[4-(2-chlorophenyl)phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 141306606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).