2-[(3R)-3-[ethyl-[(4-thiophen-2-ylphenyl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylic acid

C23H25N3O2S — CID 141306628

IUPAC2-[(3R)-3-[ethyl-[(4-thiophen-2-ylphenyl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylic acid
SMILESCCN(Cc1ccc(-c2cccs2)cc1)[C@@H]1CCN(c2ncccc2C(=O)O)C1
InChIInChI=1S/C23H25N3O2S/c1-2-25(15-17-7-9-18(10-8-17)21-6-4-14-29-21)19-11-13-26(16-19)22-20(23(27)28)5-3-12-24-22/h3-10,12,14,19H,2,11,13,15-16H2,1H3,(H,27,28)/t19-/m1/s1
InChIKeyKWOGWZUGUCWZOX-LJQANCHMSA-N
MW407.54 g/mol
LogP4.61
Rot. Bonds7

About 2-[(3R)-3-[ethyl-[(4-thiophen-2-ylphenyl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylic acid

2-[(3R)-3-[ethyl-[(4-thiophen-2-ylphenyl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 141306628) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 2-[(3R)-3-[ethyl-[(4-thiophen-2-ylphenyl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3R)-3-[ethyl-[(4-thiophen-2-ylphenyl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylic acid
PubChem CID141306628
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name2-[(3R)-3-[ethyl-[(4-thiophen-2-ylphenyl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylic acid
SMILESCCN(Cc1ccc(-c2cccs2)cc1)[C@@H]1CCN(c2ncccc2C(=O)O)C1
InChIInChI=1S/C23H25N3O2S/c1-2-25(15-17-7-9-18(10-8-17)21-6-4-14-29-21)19-11-13-26(16-19)22-20(23(27)28)5-3-12-24-22/h3-10,12,14,19H,2,11,13,15-16H2,1H3,(H,27,28)/t19-/m1/s1
InChIKeyKWOGWZUGUCWZOX-LJQANCHMSA-N
XLogP4.61
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[ethyl-[(4-thiophen-2-ylphenyl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(3R)-3-[ethyl-[(4-thiophen-2-ylphenyl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylic acid (CID 141306628) is 2-[(3R)-3-[ethyl-[(4-thiophen-2-ylphenyl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(3R)-3-[ethyl-[(4-thiophen-2-ylphenyl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(3R)-3-[ethyl-[(4-thiophen-2-ylphenyl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylic acid is CCN(Cc1ccc(-c2cccs2)cc1)[C@@H]1CCN(c2ncccc2C(=O)O)C1.
What is the InChIKey of 2-[(3R)-3-[ethyl-[(4-thiophen-2-ylphenyl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is KWOGWZUGUCWZOX-LJQANCHMSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-2-25(15-17-7-9-18(10-8-17)21-6-4-14-29-21)19-11-13-26(16-19)22-20(23(27)28)5-3-12-24-22/h3-10,12,14,19H,2,11,13,15-16H2,1H3,(H,27,28)/t19-/m1/s1.
What are the key properties of 2-[(3R)-3-[ethyl-[(4-thiophen-2-ylphenyl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylic acid?
2-[(3R)-3-[ethyl-[(4-thiophen-2-ylphenyl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 407.54 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[ethyl-[(4-thiophen-2-ylphenyl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 141306628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).