1-[3-[5-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid

C21H24F4N4O4 — CID 168974751

About 1-[3-[5-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid

1-[3-[5-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 168974751) has the molecular formula C21H24F4N4O4 and a molecular weight of 472.44 g/mol. Its IUPAC name is 1-[3-[5-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[5-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 168974751
• Molecular Formula: C21H24F4N4O4
• Molecular Weight: 472.44 g/mol
• Exact Mass: 472.17
• IUPAC Name: 1-[3-[5-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid
• SMILES: COCCOc1ncc(-c2ncc(CCC(F)(F)F)nc2N2CCC(C(=O)O)CC2)cc1F
• InChI: InChI=1S/C21H24F4N4O4/c1-32-8-9-33-19-16(22)10-14(11-27-19)17-18(29-6-3-13(4-7-29)20(30)31)28-15(12-26-17)2-5-21(23,24)25/h10-13H,2-9H2,1H3,(H,30,31)
• InChIKey: KHRFVHIXIJEJAZ-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 97.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.44
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[3-[5-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid (CID 168974751) is 1-[3-[5-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[3-[5-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[3-[5-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid is COCCOc1ncc(-c2ncc(CCC(F)(F)F)nc2N2CCC(C(=O)O)CC2)cc1F.

What is the InChIKey of 1-[3-[5-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid?

The InChIKey is KHRFVHIXIJEJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F4N4O4/c1-32-8-9-33-19-16(22)10-14(11-27-19)17-18(29-6-3-13(4-7-29)20(30)31)28-15(12-26-17)2-5-21(23,24)25/h10-13H,2-9H2,1H3,(H,30,31).

What are the key properties of 1-[3-[5-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid?

1-[3-[5-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 472.44 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 168974751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).