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

C26H33FN4O3S — CID 70174601

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

2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[(5-methyl-1H-pyrazol-4-yl)sulfanyl]ethyl]piperidin-3-yl]acetic acid (PubChem CID 70174601) has the molecular formula C26H33FN4O3S and a molecular weight of 500.64 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[(5-methyl-1H-pyrazol-4-yl)sulfanyl]ethyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[(5-methyl-1H-pyrazol-4-yl)sulfanyl]ethyl]piperidin-3-yl]acetic acid
• PubChem CID: 70174601
• Molecular Formula: C26H33FN4O3S
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.23
• IUPAC Name: 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[(5-methyl-1H-pyrazol-4-yl)sulfanyl]ethyl]piperidin-3-yl]acetic acid
• SMILES: COc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CCSc4cn[nH]c4C)C[C@@H]3CC(=O)O)c2c1
• InChI: InChI=1S/C26H33FN4O3S/c1-17-25(15-29-30-17)35-12-11-31-10-8-18(19(16-31)13-26(32)33)3-5-23(27)21-7-9-28-24-6-4-20(34-2)14-22(21)24/h4,6-7,9,14-15,18-19,23H,3,5,8,10-13,16H2,1-2H3,(H,29,30)(H,32,33)/t18-,19+,23+/m1/s1
• InChIKey: JSKDWQSEWNESOC-MSYCTHLASA-N
• XLogP: 5.27
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[(5-methyl-1H-pyrazol-4-yl)sulfanyl]ethyl]piperidin-3-yl]acetic acid (CID 70174601) is 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[(5-methyl-1H-pyrazol-4-yl)sulfanyl]ethyl]piperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[(5-methyl-1H-pyrazol-4-yl)sulfanyl]ethyl]piperidin-3-yl]acetic acid is COc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CCSc4cn[nH]c4C)C[C@@H]3CC(=O)O)c2c1.

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

The InChIKey is JSKDWQSEWNESOC-MSYCTHLASA-N. The full InChI is InChI=1S/C26H33FN4O3S/c1-17-25(15-29-30-17)35-12-11-31-10-8-18(19(16-31)13-26(32)33)3-5-23(27)21-7-9-28-24-6-4-20(34-2)14-22(21)24/h4,6-7,9,14-15,18-19,23H,3,5,8,10-13,16H2,1-2H3,(H,29,30)(H,32,33)/t18-,19+,23+/m1/s1.

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

2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[(5-methyl-1H-pyrazol-4-yl)sulfanyl]ethyl]piperidin-3-yl]acetic acid has a molecular weight of 500.64 g/mol, XLogP of 5.27, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[(5-methyl-1H-pyrazol-4-yl)sulfanyl]ethyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70174601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).