N,N'-diamino-4-(3,4-dimethylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide;ethane

C26H32F3N5O2 — CID 144977572

About N,N'-diamino-4-(3,4-dimethylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide;ethane

N,N'-diamino-4-(3,4-dimethylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide;ethane (PubChem CID 144977572) has the molecular formula C26H32F3N5O2 and a molecular weight of 503.57 g/mol. Its IUPAC name is N,N'-diamino-4-(3,4-dimethylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide;ethane.

Molecular Properties

• Compound Name: N,N'-diamino-4-(3,4-dimethylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide;ethane
• PubChem CID: 144977572
• Molecular Formula: C26H32F3N5O2
• Molecular Weight: 503.57 g/mol
• Exact Mass: 503.25
• IUPAC Name: N,N'-diamino-4-(3,4-dimethylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide;ethane
• SMILES: CC.Cc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3)[nH]c(=O)c2/C(=N/N)NN)cc1C
• InChI: InChI=1S/C24H26F3N5O2.C2H6/c1-14-4-5-17(12-15(14)2)19-13-20(30-23(33)21(19)22(31-28)32-29)16-6-8-18(9-7-16)34-11-3-10-24(25,26)27;1-2/h4-9,12-13H,3,10-11,28-29H2,1-2H3,(H,30,33)(H,31,32);1-2H3
• InChIKey: NAPUMEXUIAPDQH-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 118.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.57
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,N'-diamino-4-(3,4-dimethylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide;ethane?

The IUPAC name of N,N'-diamino-4-(3,4-dimethylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide;ethane (CID 144977572) is N,N'-diamino-4-(3,4-dimethylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide;ethane.

What is the SMILES notation for N,N'-diamino-4-(3,4-dimethylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide;ethane?

The canonical SMILES for N,N'-diamino-4-(3,4-dimethylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide;ethane is CC.Cc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3)[nH]c(=O)c2/C(=N/N)NN)cc1C.

What is the InChIKey of N,N'-diamino-4-(3,4-dimethylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide;ethane?

The InChIKey is NAPUMEXUIAPDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O2.C2H6/c1-14-4-5-17(12-15(14)2)19-13-20(30-23(33)21(19)22(31-28)32-29)16-6-8-18(9-7-16)34-11-3-10-24(25,26)27;1-2/h4-9,12-13H,3,10-11,28-29H2,1-2H3,(H,30,33)(H,31,32);1-2H3.

What are the key properties of N,N'-diamino-4-(3,4-dimethylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide;ethane?

N,N'-diamino-4-(3,4-dimethylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide;ethane has a molecular weight of 503.57 g/mol, XLogP of 5.16, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-diamino-4-(3,4-dimethylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide;ethane is sourced from PubChem (CID 144977572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).