1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide

C22H25F2IN6 — CID 111921194

About 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide

1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111921194) has the molecular formula C22H25F2IN6 and a molecular weight of 538.38 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111921194
• Molecular Formula: C22H25F2IN6
• Molecular Weight: 538.38 g/mol
• Exact Mass: 538.12
• IUPAC Name: 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ncc(-c2ccccc2)[nH]1)NC1CCN(c2ccc(F)cc2F)C1.I
• InChI: InChI=1S/C22H24F2N6.HI/c1-25-22(27-13-21-26-12-19(29-21)15-5-3-2-4-6-15)28-17-9-10-30(14-17)20-8-7-16(23)11-18(20)24;/h2-8,11-12,17H,9-10,13-14H2,1H3,(H,26,29)(H2,25,27,28);1H
• InChIKey: ILQJUAJPBNDFPD-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 68.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.38
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide (CID 111921194) is 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ncc(-c2ccccc2)[nH]1)NC1CCN(c2ccc(F)cc2F)C1.I.

What is the InChIKey of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?

The InChIKey is ILQJUAJPBNDFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N6.HI/c1-25-22(27-13-21-26-12-19(29-21)15-5-3-2-4-6-15)28-17-9-10-30(14-17)20-8-7-16(23)11-18(20)24;/h2-8,11-12,17H,9-10,13-14H2,1H3,(H,26,29)(H2,25,27,28);1H.

What are the key properties of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?

1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 538.38 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111921194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).