2-[(3R,4R)-1-[3-[(6-fluoro-2-pyridinyl)sulfanyl]propyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid

C28H34FN3O4S — CID 70176068

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

2-[(3R,4R)-1-[3-[(6-fluoro-2-pyridinyl)sulfanyl]propyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (PubChem CID 70176068) has the molecular formula C28H34FN3O4S and a molecular weight of 527.66 g/mol. Its IUPAC name is 2-[(3R,4R)-1-[3-[(6-fluoro-2-pyridinyl)sulfanyl]propyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-1-[3-[(6-fluoro-2-pyridinyl)sulfanyl]propyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
• PubChem CID: 70176068
• Molecular Formula: C28H34FN3O4S
• Molecular Weight: 527.66 g/mol
• Exact Mass: 527.23
• IUPAC Name: 2-[(3R,4R)-1-[3-[(6-fluoro-2-pyridinyl)sulfanyl]propyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
• SMILES: COc1ccc2nccc(C(O)CCC3CCN(CCCSc4cccc(F)n4)C[C@@H]3CC(=O)O)c2c1
• InChI: InChI=1S/C28H34FN3O4S/c1-36-21-7-8-24-23(17-21)22(10-12-30-24)25(33)9-6-19-11-14-32(18-20(19)16-28(34)35)13-3-15-37-27-5-2-4-26(29)31-27/h2,4-5,7-8,10,12,17,19-20,25,33H,3,6,9,11,13-16,18H2,1H3,(H,34,35)/t19?,20-,25?/m0/s1
• InChIKey: YKBLAFBLAZYAGT-CMAULLTDSA-N
• XLogP: 5.19
• TPSA: 95.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.66
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,4R)-1-[3-[(6-fluoro-2-pyridinyl)sulfanyl]propyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (CID 70176068) is 2-[(3R,4R)-1-[3-[(6-fluoro-2-pyridinyl)sulfanyl]propyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R,4R)-1-[3-[(6-fluoro-2-pyridinyl)sulfanyl]propyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is COc1ccc2nccc(C(O)CCC3CCN(CCCSc4cccc(F)n4)C[C@@H]3CC(=O)O)c2c1.

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

The InChIKey is YKBLAFBLAZYAGT-CMAULLTDSA-N. The full InChI is InChI=1S/C28H34FN3O4S/c1-36-21-7-8-24-23(17-21)22(10-12-30-24)25(33)9-6-19-11-14-32(18-20(19)16-28(34)35)13-3-15-37-27-5-2-4-26(29)31-27/h2,4-5,7-8,10,12,17,19-20,25,33H,3,6,9,11,13-16,18H2,1H3,(H,34,35)/t19?,20-,25?/m0/s1.

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

2-[(3R,4R)-1-[3-[(6-fluoro-2-pyridinyl)sulfanyl]propyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid has a molecular weight of 527.66 g/mol, XLogP of 5.19, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-1-[3-[(6-fluoro-2-pyridinyl)sulfanyl]propyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70176068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).