1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C22H27FIN5OS — CID 110058693

About 1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide

1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 110058693) has the molecular formula C22H27FIN5OS and a molecular weight of 555.46 g/mol. Its IUPAC name is 1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 110058693
• Molecular Formula: C22H27FIN5OS
• Molecular Weight: 555.46 g/mol
• Exact Mass: 555.10
• IUPAC Name: 1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
• SMILES: Fc1cccnc1N1CCC(N/C(=N/CCc2cccs2)NCCc2ccco2)C1.I
• InChI: InChI=1S/C22H26FN5OS.HI/c23-20-6-1-10-24-21(20)28-13-9-17(16-28)27-22(25-11-7-18-4-2-14-29-18)26-12-8-19-5-3-15-30-19;/h1-6,10,14-15,17H,7-9,11-13,16H2,(H2,25,26,27);1H
• InChIKey: YLXWZUNWSPLHAJ-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 65.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.46
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 110058693) is 1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide is Fc1cccnc1N1CCC(N/C(=N/CCc2cccs2)NCCc2ccco2)C1.I.

What is the InChIKey of 1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?

The InChIKey is YLXWZUNWSPLHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5OS.HI/c23-20-6-1-10-24-21(20)28-13-9-17(16-28)27-22(25-11-7-18-4-2-14-29-18)26-12-8-19-5-3-15-30-19;/h1-6,10,14-15,17H,7-9,11-13,16H2,(H2,25,26,27);1H.

What are the key properties of 1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?

1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 555.46 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110058693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).