3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(5-methyl-1H-pyrazol-4-yl)butyl]piperidin-3-yl]propanoic acid

C29H39FN4O3 — CID 70177032

About 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(5-methyl-1H-pyrazol-4-yl)butyl]piperidin-3-yl]propanoic acid

3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(5-methyl-1H-pyrazol-4-yl)butyl]piperidin-3-yl]propanoic acid (PubChem CID 70177032) has the molecular formula C29H39FN4O3 and a molecular weight of 510.65 g/mol. Its IUPAC name is 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(5-methyl-1H-pyrazol-4-yl)butyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(5-methyl-1H-pyrazol-4-yl)butyl]piperidin-3-yl]propanoic acid
• PubChem CID: 70177032
• Molecular Formula: C29H39FN4O3
• Molecular Weight: 510.65 g/mol
• Exact Mass: 510.30
• IUPAC Name: 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(5-methyl-1H-pyrazol-4-yl)butyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCCCc4cn[nH]c4C)C[C@H]3CCC(=O)O)c2c1
• InChI: InChI=1S/C29H39FN4O3/c1-20-22(18-32-33-20)5-3-4-15-34-16-13-21(23(19-34)7-11-29(35)36)6-9-27(30)25-12-14-31-28-10-8-24(37-2)17-26(25)28/h8,10,12,14,17-18,21,23,27H,3-7,9,11,13,15-16,19H2,1-2H3,(H,32,33)(H,35,36)/t21-,23-,27-/m1/s1
• InChIKey: AARWJGWSHWRATB-WHCXKFMVSA-N
• XLogP: 5.89
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.65
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(5-methyl-1H-pyrazol-4-yl)butyl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(5-methyl-1H-pyrazol-4-yl)butyl]piperidin-3-yl]propanoic acid (CID 70177032) is 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(5-methyl-1H-pyrazol-4-yl)butyl]piperidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(5-methyl-1H-pyrazol-4-yl)butyl]piperidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(5-methyl-1H-pyrazol-4-yl)butyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCCCc4cn[nH]c4C)C[C@H]3CCC(=O)O)c2c1.

What is the InChIKey of 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(5-methyl-1H-pyrazol-4-yl)butyl]piperidin-3-yl]propanoic acid?

The InChIKey is AARWJGWSHWRATB-WHCXKFMVSA-N. The full InChI is InChI=1S/C29H39FN4O3/c1-20-22(18-32-33-20)5-3-4-15-34-16-13-21(23(19-34)7-11-29(35)36)6-9-27(30)25-12-14-31-28-10-8-24(37-2)17-26(25)28/h8,10,12,14,17-18,21,23,27H,3-7,9,11,13,15-16,19H2,1-2H3,(H,32,33)(H,35,36)/t21-,23-,27-/m1/s1.

What are the key properties of 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(5-methyl-1H-pyrazol-4-yl)butyl]piperidin-3-yl]propanoic acid?

3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(5-methyl-1H-pyrazol-4-yl)butyl]piperidin-3-yl]propanoic acid has a molecular weight of 510.65 g/mol, XLogP of 5.89, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(5-methyl-1H-pyrazol-4-yl)butyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70177032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).