2-[5-[6-(2-cyclopentylethoxy)-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid

C27H36FN3O3 — CID 146281930

About 2-[5-[6-(2-cyclopentylethoxy)-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid

2-[5-[6-(2-cyclopentylethoxy)-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid (PubChem CID 146281930) has the molecular formula C27H36FN3O3 and a molecular weight of 469.60 g/mol. Its IUPAC name is 2-[5-[6-(2-cyclopentylethoxy)-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[6-(2-cyclopentylethoxy)-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid
• PubChem CID: 146281930
• Molecular Formula: C27H36FN3O3
• Molecular Weight: 469.60 g/mol
• Exact Mass: 469.27
• IUPAC Name: 2-[5-[6-(2-cyclopentylethoxy)-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid
• SMILES: Cc1ncc(-c2cnc(OCCC3CCCC3)c(F)c2)c(N2CCC(C)(C)CC2)c1CC(=O)O
• InChI: InChI=1S/C27H36FN3O3/c1-18-21(15-24(32)33)25(31-11-9-27(2,3)10-12-31)22(17-29-18)20-14-23(28)26(30-16-20)34-13-8-19-6-4-5-7-19/h14,16-17,19H,4-13,15H2,1-3H3,(H,32,33)
• InChIKey: MUHXIJOEJPNTDJ-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.60
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[5-[6-(2-cyclopentylethoxy)-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid?

The IUPAC name of 2-[5-[6-(2-cyclopentylethoxy)-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid (CID 146281930) is 2-[5-[6-(2-cyclopentylethoxy)-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid.

What is the SMILES notation for 2-[5-[6-(2-cyclopentylethoxy)-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid?

The canonical SMILES for 2-[5-[6-(2-cyclopentylethoxy)-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid is Cc1ncc(-c2cnc(OCCC3CCCC3)c(F)c2)c(N2CCC(C)(C)CC2)c1CC(=O)O.

What is the InChIKey of 2-[5-[6-(2-cyclopentylethoxy)-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid?

The InChIKey is MUHXIJOEJPNTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN3O3/c1-18-21(15-24(32)33)25(31-11-9-27(2,3)10-12-31)22(17-29-18)20-14-23(28)26(30-16-20)34-13-8-19-6-4-5-7-19/h14,16-17,19H,4-13,15H2,1-3H3,(H,32,33).

What are the key properties of 2-[5-[6-(2-cyclopentylethoxy)-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid?

2-[5-[6-(2-cyclopentylethoxy)-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid has a molecular weight of 469.60 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[6-(2-cyclopentylethoxy)-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid is sourced from PubChem (CID 146281930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).