4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-[(2-ethyl-4,4,4-trifluorobutanoyl)amino]butanoic acid

C25H41F3N4O4 — CID 176962357

About 4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-[(2-ethyl-4,4,4-trifluorobutanoyl)amino]butanoic acid

4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-[(2-ethyl-4,4,4-trifluorobutanoyl)amino]butanoic acid (PubChem CID 176962357) has the molecular formula C25H41F3N4O4 and a molecular weight of 518.62 g/mol. Its IUPAC name is 4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-[(2-ethyl-4,4,4-trifluorobutanoyl)amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-[(2-ethyl-4,4,4-trifluorobutanoyl)amino]butanoic acid
• PubChem CID: 176962357
• Molecular Formula: C25H41F3N4O4
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.31
• IUPAC Name: 4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-[(2-ethyl-4,4,4-trifluorobutanoyl)amino]butanoic acid
• SMILES: CCc1ccc(CCCCN(CCOC)CCC(NC(=O)C(CC)CC(F)(F)F)C(=O)O)nc1NC
• InChI: InChI=1S/C25H41F3N4O4/c1-5-18-10-11-20(30-22(18)29-3)9-7-8-13-32(15-16-36-4)14-12-21(24(34)35)31-23(33)19(6-2)17-25(26,27)28/h10-11,19,21H,5-9,12-17H2,1-4H3,(H,29,30)(H,31,33)(H,34,35)
• InChIKey: DTDZFNQINKCUPI-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-[(2-ethyl-4,4,4-trifluorobutanoyl)amino]butanoic acid?

The IUPAC name of 4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-[(2-ethyl-4,4,4-trifluorobutanoyl)amino]butanoic acid (CID 176962357) is 4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-[(2-ethyl-4,4,4-trifluorobutanoyl)amino]butanoic acid.

What is the SMILES notation for 4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-[(2-ethyl-4,4,4-trifluorobutanoyl)amino]butanoic acid?

The canonical SMILES for 4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-[(2-ethyl-4,4,4-trifluorobutanoyl)amino]butanoic acid is CCc1ccc(CCCCN(CCOC)CCC(NC(=O)C(CC)CC(F)(F)F)C(=O)O)nc1NC.

What is the InChIKey of 4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-[(2-ethyl-4,4,4-trifluorobutanoyl)amino]butanoic acid?

The InChIKey is DTDZFNQINKCUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41F3N4O4/c1-5-18-10-11-20(30-22(18)29-3)9-7-8-13-32(15-16-36-4)14-12-21(24(34)35)31-23(33)19(6-2)17-25(26,27)28/h10-11,19,21H,5-9,12-17H2,1-4H3,(H,29,30)(H,31,33)(H,34,35).

What are the key properties of 4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-[(2-ethyl-4,4,4-trifluorobutanoyl)amino]butanoic acid?

4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-[(2-ethyl-4,4,4-trifluorobutanoyl)amino]butanoic acid has a molecular weight of 518.62 g/mol, XLogP of 3.89, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-[(2-ethyl-4,4,4-trifluorobutanoyl)amino]butanoic acid is sourced from PubChem (CID 176962357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).