2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide

C20H27FIN7 — CID 111997004

About 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide

2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide (PubChem CID 111997004) has the molecular formula C20H27FIN7 and a molecular weight of 511.39 g/mol. Its IUPAC name is 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide
• PubChem CID: 111997004
• Molecular Formula: C20H27FIN7
• Molecular Weight: 511.39 g/mol
• Exact Mass: 511.14
• IUPAC Name: 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(C#N)ccc1F)NC1CCCN(c2cnn(C)c2)C1.I
• InChI: InChI=1S/C20H26FN7.HI/c1-3-23-20(24-11-16-9-15(10-22)6-7-19(16)21)26-17-5-4-8-28(13-17)18-12-25-27(2)14-18;/h6-7,9,12,14,17H,3-5,8,11,13H2,1-2H3,(H2,23,24,26);1H
• InChIKey: MZTZSAMAJKPPSZ-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 81.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.39
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
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 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide?

The IUPAC name of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide (CID 111997004) is 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide.

What is the SMILES notation for 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide?

The canonical SMILES for 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(C#N)ccc1F)NC1CCCN(c2cnn(C)c2)C1.I.

What is the InChIKey of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide?

The InChIKey is MZTZSAMAJKPPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN7.HI/c1-3-23-20(24-11-16-9-15(10-22)6-7-19(16)21)26-17-5-4-8-28(13-17)18-12-25-27(2)14-18;/h6-7,9,12,14,17H,3-5,8,11,13H2,1-2H3,(H2,23,24,26);1H.

What are the key properties of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide?

2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide has a molecular weight of 511.39 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111997004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).