4-[[1-[3-ethoxy-4-(2-methoxyethoxy)phenyl]-2-[2-(2-fluoropyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid

C28H30F4N6O7 — CID 68653067

About 4-[[1-[3-ethoxy-4-(2-methoxyethoxy)phenyl]-2-[2-(2-fluoropyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid

4-[[1-[3-ethoxy-4-(2-methoxyethoxy)phenyl]-2-[2-(2-fluoropyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 68653067) has the molecular formula C28H30F4N6O7 and a molecular weight of 638.58 g/mol. Its IUPAC name is 4-[[1-[3-ethoxy-4-(2-methoxyethoxy)phenyl]-2-[2-(2-fluoropyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[[1-[3-ethoxy-4-(2-methoxyethoxy)phenyl]-2-[2-(2-fluoropyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
• PubChem CID: 68653067
• Molecular Formula: C28H30F4N6O7
• Molecular Weight: 638.58 g/mol
• Exact Mass: 638.21
• IUPAC Name: 4-[[1-[3-ethoxy-4-(2-methoxyethoxy)phenyl]-2-[2-(2-fluoropyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]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)c2cccnc2F)c2ccc(OCCOC)c(OCC)c2)cc1
• InChI: InChI=1S/C26H29FN6O5.C2HF3O2/c1-3-37-21-15-17(8-11-20(21)38-14-13-36-2)22(31-18-9-6-16(7-10-18)24(28)29)26(35)33-32-25(34)19-5-4-12-30-23(19)27;3-2(4,5)1(6)7/h4-12,15,22,31H,3,13-14H2,1-2H3,(H3,28,29)(H,32,34)(H,33,35);(H,6,7)
• InChIKey: HIZPETQIPHCFMM-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 197.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.58
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 4-[[1-[3-ethoxy-4-(2-methoxyethoxy)phenyl]-2-[2-(2-fluoropyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[[1-[3-ethoxy-4-(2-methoxyethoxy)phenyl]-2-[2-(2-fluoropyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid (CID 68653067) is 4-[[1-[3-ethoxy-4-(2-methoxyethoxy)phenyl]-2-[2-(2-fluoropyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[[1-[3-ethoxy-4-(2-methoxyethoxy)phenyl]-2-[2-(2-fluoropyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[[1-[3-ethoxy-4-(2-methoxyethoxy)phenyl]-2-[2-(2-fluoropyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]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)c2cccnc2F)c2ccc(OCCOC)c(OCC)c2)cc1.

What is the InChIKey of 4-[[1-[3-ethoxy-4-(2-methoxyethoxy)phenyl]-2-[2-(2-fluoropyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The InChIKey is HIZPETQIPHCFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O5.C2HF3O2/c1-3-37-21-15-17(8-11-20(21)38-14-13-36-2)22(31-18-9-6-16(7-10-18)24(28)29)26(35)33-32-25(34)19-5-4-12-30-23(19)27;3-2(4,5)1(6)7/h4-12,15,22,31H,3,13-14H2,1-2H3,(H3,28,29)(H,32,34)(H,33,35);(H,6,7).

What are the key properties of 4-[[1-[3-ethoxy-4-(2-methoxyethoxy)phenyl]-2-[2-(2-fluoropyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

4-[[1-[3-ethoxy-4-(2-methoxyethoxy)phenyl]-2-[2-(2-fluoropyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 638.58 g/mol, XLogP of 3.18, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[3-ethoxy-4-(2-methoxyethoxy)phenyl]-2-[2-(2-fluoropyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68653067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).