(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidine-3-carboxylic acid

C26H30FN3O3S — CID 21346707

About (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidine-3-carboxylic acid

(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidine-3-carboxylic acid (PubChem CID 21346707) has the molecular formula C26H30FN3O3S and a molecular weight of 483.61 g/mol. Its IUPAC name is (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidine-3-carboxylic acid
• PubChem CID: 21346707
• Molecular Formula: C26H30FN3O3S
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.20
• IUPAC Name: (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidine-3-carboxylic acid
• SMILES: COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCSc4cccnc4)C[C@@H]3C(=O)O)c2c1
• InChI: InChI=1S/C26H30FN3O3S/c1-33-19-5-7-25-22(15-19)21(8-11-29-25)24(27)6-4-18-9-12-30(17-23(18)26(31)32)13-14-34-20-3-2-10-28-16-20/h2-3,5,7-8,10-11,15-16,18,23-24H,4,6,9,12-14,17H2,1H3,(H,31,32)/t18-,23+,24-/m1/s1
• InChIKey: IGGKFYVUZGVTSY-PUZWTLIVSA-N
• XLogP: 5.24
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidine-3-carboxylic acid?

The IUPAC name of (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidine-3-carboxylic acid (CID 21346707) is (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidine-3-carboxylic acid.

What is the SMILES notation for (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidine-3-carboxylic acid?

The canonical SMILES for (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidine-3-carboxylic acid is COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCSc4cccnc4)C[C@@H]3C(=O)O)c2c1.

What is the InChIKey of (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidine-3-carboxylic acid?

The InChIKey is IGGKFYVUZGVTSY-PUZWTLIVSA-N. The full InChI is InChI=1S/C26H30FN3O3S/c1-33-19-5-7-25-22(15-19)21(8-11-29-25)24(27)6-4-18-9-12-30(17-23(18)26(31)32)13-14-34-20-3-2-10-28-16-20/h2-3,5,7-8,10-11,15-16,18,23-24H,4,6,9,12-14,17H2,1H3,(H,31,32)/t18-,23+,24-/m1/s1.

What are the key properties of (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidine-3-carboxylic acid?

(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidine-3-carboxylic acid has a molecular weight of 483.61 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 21346707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).