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

C26H33FN4O3S — CID 70172486

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

2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1-methylimidazol-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid (PubChem CID 70172486) has the molecular formula C26H33FN4O3S and a molecular weight of 500.64 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1-methylimidazol-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1-methylimidazol-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid
• PubChem CID: 70172486
• Molecular Formula: C26H33FN4O3S
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.23
• IUPAC Name: 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1-methylimidazol-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid
• SMILES: COc1ccc2nccc(C(F)CC[C@@H]3CCN(CCSc4nccn4C)C[C@@H]3CC(=O)O)c2c1
• InChI: InChI=1S/C26H33FN4O3S/c1-30-12-10-29-26(30)35-14-13-31-11-8-18(19(17-31)15-25(32)33)3-5-23(27)21-7-9-28-24-6-4-20(34-2)16-22(21)24/h4,6-7,9-10,12,16,18-19,23H,3,5,8,11,13-15,17H2,1-2H3,(H,32,33)/t18-,19+,23?/m1/s1
• InChIKey: GBWHXPDTIACMPQ-BEWYTNLXSA-N
• XLogP: 4.97
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1-methylimidazol-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid (CID 70172486) is 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1-methylimidazol-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1-methylimidazol-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid is COc1ccc2nccc(C(F)CC[C@@H]3CCN(CCSc4nccn4C)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-[2-(1-methylimidazol-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid?

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

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

2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1-methylimidazol-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid has a molecular weight of 500.64 g/mol, XLogP of 4.97, 11 rotatable bonds, 1 hydrogen bond donors, and 7 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-[2-(1-methylimidazol-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70172486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).