N-ethyl-N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide

C23H31FIN5O2 — CID 111726536

About N-ethyl-N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111726536) has the molecular formula C23H31FIN5O2 and a molecular weight of 555.44 g/mol. Its IUPAC name is N-ethyl-N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111726536
• Molecular Formula: C23H31FIN5O2
• Molecular Weight: 555.44 g/mol
• Exact Mass: 555.15
• IUPAC Name: N-ethyl-N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(Oc2cccnc2)c(F)c1)N1CCC(N2CCOCC2)C1.I
• InChI: InChI=1S/C23H30FN5O2.HI/c1-2-26-23(29-9-7-19(17-29)28-10-12-30-13-11-28)27-15-18-5-6-22(21(24)14-18)31-20-4-3-8-25-16-20;/h3-6,8,14,16,19H,2,7,9-13,15,17H2,1H3,(H,26,27);1H
• InChIKey: ODORHSCRUOHOSI-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 62.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.44
LogP ≤ 5	3.50
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-ethyl-N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (CID 111726536) is N-ethyl-N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(Oc2cccnc2)c(F)c1)N1CCC(N2CCOCC2)C1.I.

What is the InChIKey of N-ethyl-N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?

The InChIKey is ODORHSCRUOHOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O2.HI/c1-2-26-23(29-9-7-19(17-29)28-10-12-30-13-11-28)27-15-18-5-6-22(21(24)14-18)31-20-4-3-8-25-16-20;/h3-6,8,14,16,19H,2,7,9-13,15,17H2,1H3,(H,26,27);1H.

What are the key properties of N-ethyl-N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?

N-ethyl-N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 555.44 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111726536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).