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

C28H30ClF3N6O6 — CID 87530980

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

4-[[2-[2-(2-chloropyridine-4-carbonyl)hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 87530980) has the molecular formula C28H30ClF3N6O6 and a molecular weight of 639.03 g/mol. Its IUPAC name is 4-[[2-[2-(2-chloropyridine-4-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-(2-chloropyridine-4-carbonyl)hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
• PubChem CID: 87530980
• Molecular Formula: C28H30ClF3N6O6
• Molecular Weight: 639.03 g/mol
• Exact Mass: 638.19
• IUPAC Name: 4-[[2-[2-(2-chloropyridine-4-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)c2ccnc(Cl)c2)c2ccc(OC(C)C)c(OCC)c2)cc1
• InChI: InChI=1S/C26H29ClN6O4.C2HF3O2/c1-4-36-21-13-17(7-10-20(21)37-15(2)3)23(31-19-8-5-16(6-9-19)24(28)29)26(35)33-32-25(34)18-11-12-30-22(27)14-18;3-2(4,5)1(6)7/h5-15,23,31H,4H2,1-3H3,(H3,28,29)(H,32,34)(H,33,35);(H,6,7)
• InChIKey: LCSGIKXTESQPOJ-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 188.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.03
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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-[[2-[2-(2-chloropyridine-4-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-(2-chloropyridine-4-carbonyl)hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid (CID 87530980) is 4-[[2-[2-(2-chloropyridine-4-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-(2-chloropyridine-4-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-(2-chloropyridine-4-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)c2ccnc(Cl)c2)c2ccc(OC(C)C)c(OCC)c2)cc1.

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

The InChIKey is LCSGIKXTESQPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O4.C2HF3O2/c1-4-36-21-13-17(7-10-20(21)37-15(2)3)23(31-19-8-5-16(6-9-19)24(28)29)26(35)33-32-25(34)18-11-12-30-22(27)14-18;3-2(4,5)1(6)7/h5-15,23,31H,4H2,1-3H3,(H3,28,29)(H,32,34)(H,33,35);(H,6,7).

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

4-[[2-[2-(2-chloropyridine-4-carbonyl)hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 639.03 g/mol, XLogP of 4.45, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2-(2-chloropyridine-4-carbonyl)hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87530980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).