N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(2-fluoro-2-phenylethoxy)-2-pyridinyl]propyl]methanimidamide

C23H21F5N4O — CID 135293467

About N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(2-fluoro-2-phenylethoxy)-2-pyridinyl]propyl]methanimidamide

N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(2-fluoro-2-phenylethoxy)-2-pyridinyl]propyl]methanimidamide (PubChem CID 135293467) has the molecular formula C23H21F5N4O and a molecular weight of 464.44 g/mol. Its IUPAC name is N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(2-fluoro-2-phenylethoxy)-2-pyridinyl]propyl]methanimidamide.

Molecular Properties

• Compound Name: N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(2-fluoro-2-phenylethoxy)-2-pyridinyl]propyl]methanimidamide
• PubChem CID: 135293467
• Molecular Formula: C23H21F5N4O
• Molecular Weight: 464.44 g/mol
• Exact Mass: 464.16
• IUPAC Name: N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(2-fluoro-2-phenylethoxy)-2-pyridinyl]propyl]methanimidamide
• SMILES: NN/C=N/CC(c1ccc(F)cc1F)C(F)(F)c1ccc(OCC(F)c2ccccc2)cn1
• InChI: InChI=1S/C23H21F5N4O/c24-16-6-8-18(20(25)10-16)19(12-30-14-32-29)23(27,28)22-9-7-17(11-31-22)33-13-21(26)15-4-2-1-3-5-15/h1-11,14,19,21H,12-13,29H2,(H,30,32)
• InChIKey: HKPGGHXYZIDYJF-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 72.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.44
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(2-fluoro-2-phenylethoxy)-2-pyridinyl]propyl]methanimidamide?

The IUPAC name of N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(2-fluoro-2-phenylethoxy)-2-pyridinyl]propyl]methanimidamide (CID 135293467) is N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(2-fluoro-2-phenylethoxy)-2-pyridinyl]propyl]methanimidamide.

What is the SMILES notation for N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(2-fluoro-2-phenylethoxy)-2-pyridinyl]propyl]methanimidamide?

The canonical SMILES for N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(2-fluoro-2-phenylethoxy)-2-pyridinyl]propyl]methanimidamide is NN/C=N/CC(c1ccc(F)cc1F)C(F)(F)c1ccc(OCC(F)c2ccccc2)cn1.

What is the InChIKey of N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(2-fluoro-2-phenylethoxy)-2-pyridinyl]propyl]methanimidamide?

The InChIKey is HKPGGHXYZIDYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F5N4O/c24-16-6-8-18(20(25)10-16)19(12-30-14-32-29)23(27,28)22-9-7-17(11-31-22)33-13-21(26)15-4-2-1-3-5-15/h1-11,14,19,21H,12-13,29H2,(H,30,32).

What are the key properties of N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(2-fluoro-2-phenylethoxy)-2-pyridinyl]propyl]methanimidamide?

N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(2-fluoro-2-phenylethoxy)-2-pyridinyl]propyl]methanimidamide has a molecular weight of 464.44 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(2-fluoro-2-phenylethoxy)-2-pyridinyl]propyl]methanimidamide is sourced from PubChem (CID 135293467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).