N-(6-methyl-2-pyridinyl)-3-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide

C20H25F3IN5O2 — CID 111871256

About N-(6-methyl-2-pyridinyl)-3-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide

N-(6-methyl-2-pyridinyl)-3-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111871256) has the molecular formula C20H25F3IN5O2 and a molecular weight of 551.35 g/mol. Its IUPAC name is N-(6-methyl-2-pyridinyl)-3-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

• Compound Name: N-(6-methyl-2-pyridinyl)-3-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
• PubChem CID: 111871256
• Molecular Formula: C20H25F3IN5O2
• Molecular Weight: 551.35 g/mol
• Exact Mass: 551.10
• IUPAC Name: N-(6-methyl-2-pyridinyl)-3-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
• SMILES: C/N=C(\NCCC(=O)Nc1cccc(C)n1)NCc1ccc(OCC(F)(F)F)cc1.I
• InChI: InChI=1S/C20H24F3N5O2.HI/c1-14-4-3-5-17(27-14)28-18(29)10-11-25-19(24-2)26-12-15-6-8-16(9-7-15)30-13-20(21,22)23;/h3-9H,10-13H2,1-2H3,(H2,24,25,26)(H,27,28,29);1H
• InChIKey: LKZWIFYGSFRHQX-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 87.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.35
LogP ≤ 5	3.64
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 N-(6-methyl-2-pyridinyl)-3-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide?

The IUPAC name of N-(6-methyl-2-pyridinyl)-3-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111871256) is N-(6-methyl-2-pyridinyl)-3-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide.

What is the SMILES notation for N-(6-methyl-2-pyridinyl)-3-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide?

The canonical SMILES for N-(6-methyl-2-pyridinyl)-3-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide is C/N=C(\NCCC(=O)Nc1cccc(C)n1)NCc1ccc(OCC(F)(F)F)cc1.I.

What is the InChIKey of N-(6-methyl-2-pyridinyl)-3-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide?

The InChIKey is LKZWIFYGSFRHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O2.HI/c1-14-4-3-5-17(27-14)28-18(29)10-11-25-19(24-2)26-12-15-6-8-16(9-7-15)30-13-20(21,22)23;/h3-9H,10-13H2,1-2H3,(H2,24,25,26)(H,27,28,29);1H.

What are the key properties of N-(6-methyl-2-pyridinyl)-3-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide?

N-(6-methyl-2-pyridinyl)-3-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 551.35 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methyl-2-pyridinyl)-3-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111871256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).