1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

C22H28FIN6S — CID 111011456

About 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111011456) has the molecular formula C22H28FIN6S and a molecular weight of 554.48 g/mol. Its IUPAC name is 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111011456
• Molecular Formula: C22H28FIN6S
• Molecular Weight: 554.48 g/mol
• Exact Mass: 554.11
• IUPAC Name: 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc(-n2ccnc2)c(F)c1)NCC(c1cccs1)N1CCCC1.I
• InChI: InChI=1S/C22H27FN6S.HI/c1-24-22(27-15-20(21-5-4-12-30-21)28-9-2-3-10-28)26-14-17-6-7-19(18(23)13-17)29-11-8-25-16-29;/h4-8,11-13,16,20H,2-3,9-10,14-15H2,1H3,(H2,24,26,27);1H
• InChIKey: IOYFELZDFFHAGJ-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 57.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.48
LogP ≤ 5	4.19
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-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111011456) is 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is C/N=C(/NCc1ccc(-n2ccnc2)c(F)c1)NCC(c1cccs1)N1CCCC1.I.

What is the InChIKey of 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The InChIKey is IOYFELZDFFHAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6S.HI/c1-24-22(27-15-20(21-5-4-12-30-21)28-9-2-3-10-28)26-14-17-6-7-19(18(23)13-17)29-11-8-25-16-29;/h4-8,11-13,16,20H,2-3,9-10,14-15H2,1H3,(H2,24,26,27);1H.

What are the key properties of 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 554.48 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111011456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).