2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(5-methyl-1H-pyrazol-4-yl)butyl]piperidin-3-yl]acetic acid

C28H37FN4O3 — CID 70174304

About 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(5-methyl-1H-pyrazol-4-yl)butyl]piperidin-3-yl]acetic acid

2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(5-methyl-1H-pyrazol-4-yl)butyl]piperidin-3-yl]acetic acid (PubChem CID 70174304) has the molecular formula C28H37FN4O3 and a molecular weight of 496.63 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(5-methyl-1H-pyrazol-4-yl)butyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(5-methyl-1H-pyrazol-4-yl)butyl]piperidin-3-yl]acetic acid
• PubChem CID: 70174304
• Molecular Formula: C28H37FN4O3
• Molecular Weight: 496.63 g/mol
• Exact Mass: 496.28
• IUPAC Name: 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(5-methyl-1H-pyrazol-4-yl)butyl]piperidin-3-yl]acetic acid
• SMILES: COc1ccc2nccc(C(F)CC[C@@H]3CCN(CCCCc4cn[nH]c4C)C[C@@H]3CC(=O)O)c2c1
• InChI: InChI=1S/C28H37FN4O3/c1-19-21(17-31-32-19)5-3-4-13-33-14-11-20(22(18-33)15-28(34)35)6-8-26(29)24-10-12-30-27-9-7-23(36-2)16-25(24)27/h7,9-10,12,16-17,20,22,26H,3-6,8,11,13-15,18H2,1-2H3,(H,31,32)(H,34,35)/t20-,22+,26?/m1/s1
• InChIKey: RHPVRIQDIBIUMF-VBCRPWMOSA-N
• XLogP: 5.50
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.63
LogP ≤ 5	5.50
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 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(5-methyl-1H-pyrazol-4-yl)butyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(5-methyl-1H-pyrazol-4-yl)butyl]piperidin-3-yl]acetic acid (CID 70174304) is 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(5-methyl-1H-pyrazol-4-yl)butyl]piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(5-methyl-1H-pyrazol-4-yl)butyl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(5-methyl-1H-pyrazol-4-yl)butyl]piperidin-3-yl]acetic acid is COc1ccc2nccc(C(F)CC[C@@H]3CCN(CCCCc4cn[nH]c4C)C[C@@H]3CC(=O)O)c2c1.

What is the InChIKey of 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(5-methyl-1H-pyrazol-4-yl)butyl]piperidin-3-yl]acetic acid?

The InChIKey is RHPVRIQDIBIUMF-VBCRPWMOSA-N. The full InChI is InChI=1S/C28H37FN4O3/c1-19-21(17-31-32-19)5-3-4-13-33-14-11-20(22(18-33)15-28(34)35)6-8-26(29)24-10-12-30-27-9-7-23(36-2)16-25(24)27/h7,9-10,12,16-17,20,22,26H,3-6,8,11,13-15,18H2,1-2H3,(H,31,32)(H,34,35)/t20-,22+,26?/m1/s1.

What are the key properties of 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(5-methyl-1H-pyrazol-4-yl)butyl]piperidin-3-yl]acetic acid?

2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(5-methyl-1H-pyrazol-4-yl)butyl]piperidin-3-yl]acetic acid has a molecular weight of 496.63 g/mol, XLogP of 5.50, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(5-methyl-1H-pyrazol-4-yl)butyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70174304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).