4-[[2-[2-(6-acetylpyridine-2-carbonyl)hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid

C30H33F3N6O7 — CID 68652685

About 4-[[2-[2-(6-acetylpyridine-2-carbonyl)hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid

4-[[2-[2-(6-acetylpyridine-2-carbonyl)hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 68652685) has the molecular formula C30H33F3N6O7 and a molecular weight of 646.62 g/mol. Its IUPAC name is 4-[[2-[2-(6-acetylpyridine-2-carbonyl)hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[[2-[2-(6-acetylpyridine-2-carbonyl)hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
• PubChem CID: 68652685
• Molecular Formula: C30H33F3N6O7
• Molecular Weight: 646.62 g/mol
• Exact Mass: 646.24
• IUPAC Name: 4-[[2-[2-(6-acetylpyridine-2-carbonyl)hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-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)c2cccc(C(C)=O)n2)c2ccc(OC(C)C)c(OCC)c2)cc1
• InChI: InChI=1S/C28H32N6O5.C2HF3O2/c1-5-38-24-15-19(11-14-23(24)39-16(2)3)25(31-20-12-9-18(10-13-20)26(29)30)28(37)34-33-27(36)22-8-6-7-21(32-22)17(4)35;3-2(4,5)1(6)7/h6-16,25,31H,5H2,1-4H3,(H3,29,30)(H,33,36)(H,34,37);(H,6,7)
• InChIKey: DQZJNZCYTREWFP-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 205.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.62
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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-[[2-[2-(6-acetylpyridine-2-carbonyl)hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[[2-[2-(6-acetylpyridine-2-carbonyl)hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid (CID 68652685) is 4-[[2-[2-(6-acetylpyridine-2-carbonyl)hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[[2-[2-(6-acetylpyridine-2-carbonyl)hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[[2-[2-(6-acetylpyridine-2-carbonyl)hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-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)c2cccc(C(C)=O)n2)c2ccc(OC(C)C)c(OCC)c2)cc1.

What is the InChIKey of 4-[[2-[2-(6-acetylpyridine-2-carbonyl)hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The InChIKey is DQZJNZCYTREWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O5.C2HF3O2/c1-5-38-24-15-19(11-14-23(24)39-16(2)3)25(31-20-12-9-18(10-13-20)26(29)30)28(37)34-33-27(36)22-8-6-7-21(32-22)17(4)35;3-2(4,5)1(6)7/h6-16,25,31H,5H2,1-4H3,(H3,29,30)(H,33,36)(H,34,37);(H,6,7).

What are the key properties of 4-[[2-[2-(6-acetylpyridine-2-carbonyl)hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

4-[[2-[2-(6-acetylpyridine-2-carbonyl)hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 646.62 g/mol, XLogP of 4.00, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2-(6-acetylpyridine-2-carbonyl)hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68652685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).