N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

C22H26FIN6O — CID 111743102

About N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111743102) has the molecular formula C22H26FIN6O and a molecular weight of 536.39 g/mol. Its IUPAC name is N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111743102
• Molecular Formula: C22H26FIN6O
• Molecular Weight: 536.39 g/mol
• Exact Mass: 536.12
• IUPAC Name: N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(/NCc1ccc(Oc2ccc(F)cc2)nc1)N1CCC(c2cnn(C)c2)C1.I
• InChI: InChI=1S/C22H25FN6O.HI/c1-24-22(29-10-9-17(15-29)18-13-27-28(2)14-18)26-12-16-3-8-21(25-11-16)30-20-6-4-19(23)5-7-20;/h3-8,11,13-14,17H,9-10,12,15H2,1-2H3,(H,24,26);1H
• InChIKey: OKOYXPLATOZHOJ-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 67.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.39
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
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 N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111743102) is N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCc1ccc(Oc2ccc(F)cc2)nc1)N1CCC(c2cnn(C)c2)C1.I.

What is the InChIKey of N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

The InChIKey is OKOYXPLATOZHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O.HI/c1-24-22(29-10-9-17(15-29)18-13-27-28(2)14-18)26-12-16-3-8-21(25-11-16)30-20-6-4-19(23)5-7-20;/h3-8,11,13-14,17H,9-10,12,15H2,1-2H3,(H,24,26);1H.

What are the key properties of N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 536.39 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111743102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).