2-[[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide

C24H30FIN6O — CID 111852233

About 2-[[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide

2-[[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide (PubChem CID 111852233) has the molecular formula C24H30FIN6O and a molecular weight of 564.45 g/mol. Its IUPAC name is 2-[[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
• PubChem CID: 111852233
• Molecular Formula: C24H30FIN6O
• Molecular Weight: 564.45 g/mol
• Exact Mass: 564.15
• IUPAC Name: 2-[[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1Cn1cccn1)NCC(Cc1ccc(F)cc1)C(N)=O.I
• InChI: InChI=1S/C24H29FN6O.HI/c1-2-27-24(29-16-21(23(26)32)14-18-8-10-22(25)11-9-18)28-15-19-6-3-4-7-20(19)17-31-13-5-12-30-31;/h3-13,21H,2,14-17H2,1H3,(H2,26,32)(H2,27,28,29);1H
• InChIKey: WYXINXHGMIUNIL-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 97.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.45
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
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 2-[[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide?

The IUPAC name of 2-[[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide (CID 111852233) is 2-[[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide.

What is the SMILES notation for 2-[[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide?

The canonical SMILES for 2-[[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide is CCN/C(=N\Cc1ccccc1Cn1cccn1)NCC(Cc1ccc(F)cc1)C(N)=O.I.

What is the InChIKey of 2-[[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide?

The InChIKey is WYXINXHGMIUNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O.HI/c1-2-27-24(29-16-21(23(26)32)14-18-8-10-22(25)11-9-18)28-15-19-6-3-4-7-20(19)17-31-13-5-12-30-31;/h3-13,21H,2,14-17H2,1H3,(H2,26,32)(H2,27,28,29);1H.

What are the key properties of 2-[[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide?

2-[[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide has a molecular weight of 564.45 g/mol, XLogP of 3.09, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide is sourced from PubChem (CID 111852233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).