2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylpyrrol-2-yl)sulfanylpropyl]piperidin-3-yl]acetic acid

About 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylpyrrol-2-yl)sulfanylpropyl]piperidin-3-yl]acetic acid

2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylpyrrol-2-yl)sulfanylpropyl]piperidin-3-yl]acetic acid (PubChem CID 21346736) has the molecular formula C28H36FN3O3S and a molecular weight of 513.68 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylpyrrol-2-yl)sulfanylpropyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name	2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylpyrrol-2-yl)sulfanylpropyl]piperidin-3-yl]acetic acid
PubChem CID	21346736
Molecular Formula	C28H36FN3O3S
Molecular Weight	513.68 g/mol
Exact Mass	513.25
IUPAC Name	2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylpyrrol-2-yl)sulfanylpropyl]piperidin-3-yl]acetic acid
SMILES	COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCCSc4cccn4C)C[C@@H]3CC(=O)O)c2c1
InChI	InChI=1S/C28H36FN3O3S/c1-31-13-3-5-27(31)36-16-4-14-32-15-11-20(21(19-32)17-28(33)34)6-8-25(29)23-10-12-30-26-9-7-22(35-2)18-24(23)26/h3,5,7,9-10,12-13,18,20-21,25H,4,6,8,11,14-17,19H2,1-2H3,(H,33,34)/t20-,21+,25-/m1/s1
InChIKey	LCIOPHVCMQGUFQ-TYBLODHISA-N
XLogP	5.97
TPSA	67.59 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.68
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylpyrrol-2-yl)sulfanylpropyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylpyrrol-2-yl)sulfanylpropyl]piperidin-3-yl]acetic acid (CID 21346736) is 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylpyrrol-2-yl)sulfanylpropyl]piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylpyrrol-2-yl)sulfanylpropyl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylpyrrol-2-yl)sulfanylpropyl]piperidin-3-yl]acetic acid is COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCCSc4cccn4C)C[C@@H]3CC(=O)O)c2c1.

What is the InChIKey of 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylpyrrol-2-yl)sulfanylpropyl]piperidin-3-yl]acetic acid?

The InChIKey is LCIOPHVCMQGUFQ-TYBLODHISA-N. The full InChI is InChI=1S/C28H36FN3O3S/c1-31-13-3-5-27(31)36-16-4-14-32-15-11-20(21(19-32)17-28(33)34)6-8-25(29)23-10-12-30-26-9-7-22(35-2)18-24(23)26/h3,5,7,9-10,12-13,18,20-21,25H,4,6,8,11,14-17,19H2,1-2H3,(H,33,34)/t20-,21+,25-/m1/s1.

What are the key properties of 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylpyrrol-2-yl)sulfanylpropyl]piperidin-3-yl]acetic acid?

2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylpyrrol-2-yl)sulfanylpropyl]piperidin-3-yl]acetic acid has a molecular weight of 513.68 g/mol, XLogP of 5.97, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylpyrrol-2-yl)sulfanylpropyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 21346736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).