4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[2-(2-pyridin-3-ylacetyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid

C29H33F3N6O6 — CID 68652471

About 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[2-(2-pyridin-3-ylacetyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid

4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[2-(2-pyridin-3-ylacetyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 68652471) has the molecular formula C29H33F3N6O6 and a molecular weight of 618.61 g/mol. Its IUPAC name is 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[2-(2-pyridin-3-ylacetyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[2-(2-pyridin-3-ylacetyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
• PubChem CID: 68652471
• Molecular Formula: C29H33F3N6O6
• Molecular Weight: 618.61 g/mol
• Exact Mass: 618.24
• IUPAC Name: 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[2-(2-pyridin-3-ylacetyl)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)Cc2cccnc2)c2ccc(OC(C)C)c(OCC)c2)cc1
• InChI: InChI=1S/C27H32N6O4.C2HF3O2/c1-4-36-23-15-20(9-12-22(23)37-17(2)3)25(31-21-10-7-19(8-11-21)26(28)29)27(35)33-32-24(34)14-18-6-5-13-30-16-18;3-2(4,5)1(6)7/h5-13,15-17,25,31H,4,14H2,1-3H3,(H3,28,29)(H,32,34)(H,33,35);(H,6,7)
• InChIKey: VKPJPQFPANVCDS-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 188.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.61
LogP ≤ 5	3.73
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-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[2-(2-pyridin-3-ylacetyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[2-(2-pyridin-3-ylacetyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid (CID 68652471) is 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[2-(2-pyridin-3-ylacetyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[2-(2-pyridin-3-ylacetyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[2-(2-pyridin-3-ylacetyl)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)Cc2cccnc2)c2ccc(OC(C)C)c(OCC)c2)cc1.

What is the InChIKey of 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[2-(2-pyridin-3-ylacetyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The InChIKey is VKPJPQFPANVCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O4.C2HF3O2/c1-4-36-23-15-20(9-12-22(23)37-17(2)3)25(31-21-10-7-19(8-11-21)26(28)29)27(35)33-32-24(34)14-18-6-5-13-30-16-18;3-2(4,5)1(6)7/h5-13,15-17,25,31H,4,14H2,1-3H3,(H3,28,29)(H,32,34)(H,33,35);(H,6,7).

What are the key properties of 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[2-(2-pyridin-3-ylacetyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[2-(2-pyridin-3-ylacetyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 618.61 g/mol, XLogP of 3.73, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[2-(2-pyridin-3-ylacetyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68652471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).