4-(4-fluorophenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide

C21H28FIN6 — CID 111041454

About 4-(4-fluorophenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide

4-(4-fluorophenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111041454) has the molecular formula C21H28FIN6 and a molecular weight of 510.40 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-(4-fluorophenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111041454
• Molecular Formula: C21H28FIN6
• Molecular Weight: 510.40 g/mol
• Exact Mass: 510.14
• IUPAC Name: 4-(4-fluorophenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: I.N/C(=N\Cc1ccnc(N2CCCC2)c1)N1CCN(c2ccc(F)cc2)CC1
• InChI: InChI=1S/C21H27FN6.HI/c22-18-3-5-19(6-4-18)26-11-13-28(14-12-26)21(23)25-16-17-7-8-24-20(15-17)27-9-1-2-10-27;/h3-8,15H,1-2,9-14,16H2,(H2,23,25);1H
• InChIKey: MHPGPKLYIWQVCN-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 60.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.40
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
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 4-(4-fluorophenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of 4-(4-fluorophenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 111041454) is 4-(4-fluorophenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for 4-(4-fluorophenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for 4-(4-fluorophenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide is I.N/C(=N\Cc1ccnc(N2CCCC2)c1)N1CCN(c2ccc(F)cc2)CC1.

What is the InChIKey of 4-(4-fluorophenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is MHPGPKLYIWQVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6.HI/c22-18-3-5-19(6-4-18)26-11-13-28(14-12-26)21(23)25-16-17-7-8-24-20(15-17)27-9-1-2-10-27;/h3-8,15H,1-2,9-14,16H2,(H2,23,25);1H.

What are the key properties of 4-(4-fluorophenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide?

4-(4-fluorophenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 510.40 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluorophenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111041454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).