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

C27H34FN3O3S — CID 70172459

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

2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1-methylpyrrol-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid (PubChem CID 70172459) has the molecular formula C27H34FN3O3S and a molecular weight of 499.65 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1-methylpyrrol-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1-methylpyrrol-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid
• PubChem CID: 70172459
• Molecular Formula: C27H34FN3O3S
• Molecular Weight: 499.65 g/mol
• Exact Mass: 499.23
• IUPAC Name: 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1-methylpyrrol-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid
• SMILES: COc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CCSc4cccn4C)C[C@@H]3CC(=O)O)c2c1
• InChI: InChI=1S/C27H34FN3O3S/c1-30-12-3-4-26(30)35-15-14-31-13-10-19(20(18-31)16-27(32)33)5-7-24(28)22-9-11-29-25-8-6-21(34-2)17-23(22)25/h3-4,6,8-9,11-12,17,19-20,24H,5,7,10,13-16,18H2,1-2H3,(H,32,33)/t19-,20+,24+/m1/s1
• InChIKey: VVPIRBLYABRGRW-NMMYMHLASA-N
• XLogP: 5.58
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.65
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
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-(1-methylpyrrol-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1-methylpyrrol-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid (CID 70172459) is 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1-methylpyrrol-2-yl)sulfanylethyl]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-(1-methylpyrrol-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1-methylpyrrol-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid is COc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CCSc4cccn4C)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-(1-methylpyrrol-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid?

The InChIKey is VVPIRBLYABRGRW-NMMYMHLASA-N. The full InChI is InChI=1S/C27H34FN3O3S/c1-30-12-3-4-26(30)35-15-14-31-13-10-19(20(18-31)16-27(32)33)5-7-24(28)22-9-11-29-25-8-6-21(34-2)17-23(22)25/h3-4,6,8-9,11-12,17,19-20,24H,5,7,10,13-16,18H2,1-2H3,(H,32,33)/t19-,20+,24+/m1/s1.

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

2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1-methylpyrrol-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid has a molecular weight of 499.65 g/mol, XLogP of 5.58, 11 rotatable bonds, 1 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-(1-methylpyrrol-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70172459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).