N-ethyl-N'-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

C23H34FIN6O — CID 111743510

About N-ethyl-N'-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111743510) has the molecular formula C23H34FIN6O and a molecular weight of 556.47 g/mol. Its IUPAC name is N-ethyl-N'-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111743510
• Molecular Formula: C23H34FIN6O
• Molecular Weight: 556.47 g/mol
• Exact Mass: 556.18
• IUPAC Name: N-ethyl-N'-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccc(F)cc1)N1CCOCC1)N1CCC(c2cnn(C)c2)C1.I
• InChI: InChI=1S/C23H33FN6O.HI/c1-3-25-23(30-9-8-19(17-30)20-14-27-28(2)16-20)26-15-22(29-10-12-31-13-11-29)18-4-6-21(24)7-5-18;/h4-7,14,16,19,22H,3,8-13,15,17H2,1-2H3,(H,25,26);1H
• InChIKey: SYBRSYQILAYACK-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 57.92 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	556.47
LogP ≤ 5	3.01
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'-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111743510) is N-ethyl-N'-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-N'-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-N'-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(c1ccc(F)cc1)N1CCOCC1)N1CCC(c2cnn(C)c2)C1.I.

What is the InChIKey of N-ethyl-N'-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

The InChIKey is SYBRSYQILAYACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN6O.HI/c1-3-25-23(30-9-8-19(17-30)20-14-27-28(2)16-20)26-15-22(29-10-12-31-13-11-29)18-4-6-21(24)7-5-18;/h4-7,14,16,19,22H,3,8-13,15,17H2,1-2H3,(H,25,26);1H.

What are the key properties of N-ethyl-N'-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

N-ethyl-N'-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 556.47 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111743510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).