4-[[1-(3,4-diethoxyphenyl)-2-oxo-2-[2-(pyridine-2-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid

C27H29F3N6O6 — CID 68652566

About 4-[[1-(3,4-diethoxyphenyl)-2-oxo-2-[2-(pyridine-2-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid

4-[[1-(3,4-diethoxyphenyl)-2-oxo-2-[2-(pyridine-2-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 68652566) has the molecular formula C27H29F3N6O6 and a molecular weight of 590.56 g/mol. Its IUPAC name is 4-[[1-(3,4-diethoxyphenyl)-2-oxo-2-[2-(pyridine-2-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[[1-(3,4-diethoxyphenyl)-2-oxo-2-[2-(pyridine-2-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
• PubChem CID: 68652566
• Molecular Formula: C27H29F3N6O6
• Molecular Weight: 590.56 g/mol
• Exact Mass: 590.21
• IUPAC Name: 4-[[1-(3,4-diethoxyphenyl)-2-oxo-2-[2-(pyridine-2-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)c2ccccn2)c2ccc(OCC)c(OCC)c2)cc1
• InChI: InChI=1S/C25H28N6O4.C2HF3O2/c1-3-34-20-13-10-17(15-21(20)35-4-2)22(29-18-11-8-16(9-12-18)23(26)27)25(33)31-30-24(32)19-7-5-6-14-28-19;3-2(4,5)1(6)7/h5-15,22,29H,3-4H2,1-2H3,(H3,26,27)(H,30,32)(H,31,33);(H,6,7)
• InChIKey: KDAURCIOZLVXER-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 188.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.56
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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 4-[[1-(3,4-diethoxyphenyl)-2-oxo-2-[2-(pyridine-2-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[[1-(3,4-diethoxyphenyl)-2-oxo-2-[2-(pyridine-2-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid (CID 68652566) is 4-[[1-(3,4-diethoxyphenyl)-2-oxo-2-[2-(pyridine-2-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[[1-(3,4-diethoxyphenyl)-2-oxo-2-[2-(pyridine-2-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[[1-(3,4-diethoxyphenyl)-2-oxo-2-[2-(pyridine-2-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)c2ccccn2)c2ccc(OCC)c(OCC)c2)cc1.

What is the InChIKey of 4-[[1-(3,4-diethoxyphenyl)-2-oxo-2-[2-(pyridine-2-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The InChIKey is KDAURCIOZLVXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O4.C2HF3O2/c1-3-34-20-13-10-17(15-21(20)35-4-2)22(29-18-11-8-16(9-12-18)23(26)27)25(33)31-30-24(32)19-7-5-6-14-28-19;3-2(4,5)1(6)7/h5-15,22,29H,3-4H2,1-2H3,(H3,26,27)(H,30,32)(H,31,33);(H,6,7).

What are the key properties of 4-[[1-(3,4-diethoxyphenyl)-2-oxo-2-[2-(pyridine-2-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

4-[[1-(3,4-diethoxyphenyl)-2-oxo-2-[2-(pyridine-2-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 590.56 g/mol, XLogP of 3.41, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(3,4-diethoxyphenyl)-2-oxo-2-[2-(pyridine-2-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68652566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).