1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide

C21H24FIN6 — CID 111639551

About 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide

1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111639551) has the molecular formula C21H24FIN6 and a molecular weight of 506.37 g/mol. Its IUPAC name is 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111639551
• Molecular Formula: C21H24FIN6
• Molecular Weight: 506.37 g/mol
• Exact Mass: 506.11
• IUPAC Name: 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccnc(-n2ccnc2)c1)NCC1(c2cccc(F)c2)CC1.I
• InChI: InChI=1S/C21H23FN6.HI/c1-23-20(27-14-21(6-7-21)17-3-2-4-18(22)12-17)26-13-16-5-8-25-19(11-16)28-10-9-24-15-28;/h2-5,8-12,15H,6-7,13-14H2,1H3,(H2,23,26,27);1H
• InChIKey: RYLSBBVADVNVML-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.37
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-fluorophenyl)cyclopropyl]methyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide (CID 111639551) is 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccnc(-n2ccnc2)c1)NCC1(c2cccc(F)c2)CC1.I.

What is the InChIKey of 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide?

The InChIKey is RYLSBBVADVNVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6.HI/c1-23-20(27-14-21(6-7-21)17-3-2-4-18(22)12-17)26-13-16-5-8-25-19(11-16)28-10-9-24-15-28;/h2-5,8-12,15H,6-7,13-14H2,1H3,(H2,23,26,27);1H.

What are the key properties of 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide?

1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 506.37 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111639551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).