2-[1-(5-carboxy-2-pyridinyl)-3-ethyl-5-oxopyrrolidin-3-yl]ethyl-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]azanium

C31H37FN3O5+ — CID 123958051

About 2-[1-(5-carboxy-2-pyridinyl)-3-ethyl-5-oxopyrrolidin-3-yl]ethyl-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]azanium

2-[1-(5-carboxy-2-pyridinyl)-3-ethyl-5-oxopyrrolidin-3-yl]ethyl-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]azanium (PubChem CID 123958051) has the molecular formula C31H37FN3O5+ and a molecular weight of 550.65 g/mol. Its IUPAC name is 2-[1-(5-carboxy-2-pyridinyl)-3-ethyl-5-oxopyrrolidin-3-yl]ethyl-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]azanium.

Molecular Properties

• Compound Name: 2-[1-(5-carboxy-2-pyridinyl)-3-ethyl-5-oxopyrrolidin-3-yl]ethyl-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]azanium
• PubChem CID: 123958051
• Molecular Formula: C31H37FN3O5+
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.27
• IUPAC Name: 2-[1-(5-carboxy-2-pyridinyl)-3-ethyl-5-oxopyrrolidin-3-yl]ethyl-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]azanium
• SMILES: CCOc1cc(C[NH2+]CCC2(CC)CC(=O)N(c3ccc(C(=O)O)cn3)C2)cc(OCC)c1-c1ccc(F)cc1
• InChI: InChI=1S/C31H36FN3O5/c1-4-31(17-28(36)35(20-31)27-12-9-23(19-34-27)30(37)38)13-14-33-18-21-15-25(39-5-2)29(26(16-21)40-6-3)22-7-10-24(32)11-8-22/h7-12,15-16,19,33H,4-6,13-14,17-18,20H2,1-3H3,(H,37,38)/p+1
• InChIKey: AVROPFKKYHGUEW-UHFFFAOYSA-O
• XLogP: 4.67
• TPSA: 105.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-carboxy-2-pyridinyl)-3-ethyl-5-oxopyrrolidin-3-yl]ethyl-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]azanium?

The IUPAC name of 2-[1-(5-carboxy-2-pyridinyl)-3-ethyl-5-oxopyrrolidin-3-yl]ethyl-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]azanium (CID 123958051) is 2-[1-(5-carboxy-2-pyridinyl)-3-ethyl-5-oxopyrrolidin-3-yl]ethyl-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]azanium.

What is the SMILES notation for 2-[1-(5-carboxy-2-pyridinyl)-3-ethyl-5-oxopyrrolidin-3-yl]ethyl-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]azanium?

The canonical SMILES for 2-[1-(5-carboxy-2-pyridinyl)-3-ethyl-5-oxopyrrolidin-3-yl]ethyl-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]azanium is CCOc1cc(C[NH2+]CCC2(CC)CC(=O)N(c3ccc(C(=O)O)cn3)C2)cc(OCC)c1-c1ccc(F)cc1.

What is the InChIKey of 2-[1-(5-carboxy-2-pyridinyl)-3-ethyl-5-oxopyrrolidin-3-yl]ethyl-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]azanium?

The InChIKey is AVROPFKKYHGUEW-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H36FN3O5/c1-4-31(17-28(36)35(20-31)27-12-9-23(19-34-27)30(37)38)13-14-33-18-21-15-25(39-5-2)29(26(16-21)40-6-3)22-7-10-24(32)11-8-22/h7-12,15-16,19,33H,4-6,13-14,17-18,20H2,1-3H3,(H,37,38)/p+1.

What are the key properties of 2-[1-(5-carboxy-2-pyridinyl)-3-ethyl-5-oxopyrrolidin-3-yl]ethyl-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]azanium?

2-[1-(5-carboxy-2-pyridinyl)-3-ethyl-5-oxopyrrolidin-3-yl]ethyl-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]azanium has a molecular weight of 550.65 g/mol, XLogP of 4.67, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(5-carboxy-2-pyridinyl)-3-ethyl-5-oxopyrrolidin-3-yl]ethyl-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]azanium is sourced from PubChem (CID 123958051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).