N'-[[2-amino-2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propyl]amino]ethanimidamide

C24H22F7N5O — CID 178082584

About N'-[[2-amino-2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propyl]amino]ethanimidamide

N'-[[2-amino-2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propyl]amino]ethanimidamide (PubChem CID 178082584) has the molecular formula C24H22F7N5O and a molecular weight of 529.46 g/mol. Its IUPAC name is N'-[[2-amino-2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propyl]amino]ethanimidamide.

Molecular Properties

• Compound Name: N'-[[2-amino-2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propyl]amino]ethanimidamide
• PubChem CID: 178082584
• Molecular Formula: C24H22F7N5O
• Molecular Weight: 529.46 g/mol
• Exact Mass: 529.17
• IUPAC Name: N'-[[2-amino-2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propyl]amino]ethanimidamide
• SMILES: C/C(N)=N/NCC(N)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1
• InChI: InChI=1S/C24H22F7N5O/c1-14(32)36-35-12-22(33,19-8-5-17(25)10-20(19)26)24(30,31)21-9-4-16(11-34-21)15-2-6-18(7-3-15)37-13-23(27,28)29/h2-11,35H,12-13,33H2,1H3,(H2,32,36)
• InChIKey: GVZJRCQRWFSFOU-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 98.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.46
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N'-[[2-amino-2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propyl]amino]ethanimidamide (CID 178082584) is N'-[[2-amino-2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propyl]amino]ethanimidamide.

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

The canonical SMILES for N'-[[2-amino-2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propyl]amino]ethanimidamide is C/C(N)=N/NCC(N)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1.

What is the InChIKey of N'-[[2-amino-2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propyl]amino]ethanimidamide?

The InChIKey is GVZJRCQRWFSFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F7N5O/c1-14(32)36-35-12-22(33,19-8-5-17(25)10-20(19)26)24(30,31)21-9-4-16(11-34-21)15-2-6-18(7-3-15)37-13-23(27,28)29/h2-11,35H,12-13,33H2,1H3,(H2,32,36).

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

N'-[[2-amino-2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propyl]amino]ethanimidamide has a molecular weight of 529.46 g/mol, XLogP of 4.80, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[2-amino-2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propyl]amino]ethanimidamide is sourced from PubChem (CID 178082584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).