1-[3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;carbanide;methyl 4-[(3-amino-2-fluorophenyl)methyl]piperazine-1-carboxylate;methyl 4-[(2-fluoro-3-nitrophenyl)methyl]piperazine-1-carboxylate;N-(6-methyl-3-pyridinyl)acetamide;palladium;dihydrochloride

C55H73Cl2F3N13O9Pd- — CID 167556579

About 1-[3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;carbanide;methyl 4-[(3-amino-2-fluorophenyl)methyl]piperazine-1-carboxylate;methyl 4-[(2-fluoro-3-nitrophenyl)methyl]piperazine-1-carboxylate;N-(6-methyl-3-pyridinyl)acetamide;palladium;dihydrochloride

1-[3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;carbanide;methyl 4-[(3-amino-2-fluorophenyl)methyl]piperazine-1-carboxylate;methyl 4-[(2-fluoro-3-nitrophenyl)methyl]piperazine-1-carboxylate;N-(6-methyl-3-pyridinyl)acetamide;palladium;dihydrochloride (PubChem CID 167556579) has the molecular formula C55H73Cl2F3N13O9Pd- and a molecular weight of 1294.59 g/mol. Its IUPAC name is 1-[3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;carbanide;methyl 4-[(3-amino-2-fluorophenyl)methyl]piperazine-1-carboxylate;methyl 4-[(2-fluoro-3-nitrophenyl)methyl]piperazine-1-carboxylate;N-(6-methyl-3-pyridinyl)acetamide;palladium;dihydrochloride.

Molecular Properties

• Compound Name: 1-[3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;carbanide;methyl 4-[(3-amino-2-fluorophenyl)methyl]piperazine-1-carboxylate;methyl 4-[(2-fluoro-3-nitrophenyl)methyl]piperazine-1-carboxylate;N-(6-methyl-3-pyridinyl)acetamide;palladium;dihydrochloride
• PubChem CID: 167556579
• Molecular Formula: C55H73Cl2F3N13O9Pd-
• Molecular Weight: 1294.59 g/mol
• Exact Mass: 1292.40
• IUPAC Name: 1-[3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;carbanide;methyl 4-[(3-amino-2-fluorophenyl)methyl]piperazine-1-carboxylate;methyl 4-[(2-fluoro-3-nitrophenyl)methyl]piperazine-1-carboxylate;N-(6-methyl-3-pyridinyl)acetamide;palladium;dihydrochloride
• SMILES: CC(=O)N1CCN(Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F)CC1.CC(=O)Nc1ccc(C)nc1.COC(=O)N1CCN(Cc2cccc(N)c2F)CC1.COC(=O)N1CCN(Cc2cccc([N+](=O)[O-])c2F)CC1.Cl.Cl.[CH3-].[Pd]
• InChI: InChI=1S/C20H24FN5O2.C13H16FN3O4.C13H18FN3O2.C8H10N2O.CH3.2ClH.Pd/c1-14-6-7-17(12-22-14)23-20(28)24-18-5-3-4-16(19(18)21)13-25-8-10-26(11-9-25)15(2)27;1-21-13(18)16-7-5-15(6-8-16)9-10-3-2-4-11(12(10)14)17(19)20;1-19-13(18)17-7-5-16(6-8-17)9-10-3-2-4-11(15)12(10)14;1-6-3-4-8(5-9-6)10-7(2)11;;;;/h3-7,12H,8-11,13H2,1-2H3,(H2,23,24,28);2-4H,5-9H2,1H3;2-4H,5-9,15H2,1H3;3-5H,1-2H3,(H,10,11);1H3;2*1H;/q;;;;-1
• InChIKey: MAHPNEQIVWOIBE-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 254.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1294.59
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;carbanide;methyl 4-[(3-amino-2-fluorophenyl)methyl]piperazine-1-carboxylate;methyl 4-[(2-fluoro-3-nitrophenyl)methyl]piperazine-1-carboxylate;N-(6-methyl-3-pyridinyl)acetamide;palladium;dihydrochloride?

The IUPAC name of 1-[3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;carbanide;methyl 4-[(3-amino-2-fluorophenyl)methyl]piperazine-1-carboxylate;methyl 4-[(2-fluoro-3-nitrophenyl)methyl]piperazine-1-carboxylate;N-(6-methyl-3-pyridinyl)acetamide;palladium;dihydrochloride (CID 167556579) is 1-[3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;carbanide;methyl 4-[(3-amino-2-fluorophenyl)methyl]piperazine-1-carboxylate;methyl 4-[(2-fluoro-3-nitrophenyl)methyl]piperazine-1-carboxylate;N-(6-methyl-3-pyridinyl)acetamide;palladium;dihydrochloride.

What is the SMILES notation for 1-[3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;carbanide;methyl 4-[(3-amino-2-fluorophenyl)methyl]piperazine-1-carboxylate;methyl 4-[(2-fluoro-3-nitrophenyl)methyl]piperazine-1-carboxylate;N-(6-methyl-3-pyridinyl)acetamide;palladium;dihydrochloride?

The canonical SMILES for 1-[3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;carbanide;methyl 4-[(3-amino-2-fluorophenyl)methyl]piperazine-1-carboxylate;methyl 4-[(2-fluoro-3-nitrophenyl)methyl]piperazine-1-carboxylate;N-(6-methyl-3-pyridinyl)acetamide;palladium;dihydrochloride is CC(=O)N1CCN(Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F)CC1.CC(=O)Nc1ccc(C)nc1.COC(=O)N1CCN(Cc2cccc(N)c2F)CC1.COC(=O)N1CCN(Cc2cccc([N+](=O)[O-])c2F)CC1.Cl.Cl.[CH3-].[Pd].

What is the InChIKey of 1-[3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;carbanide;methyl 4-[(3-amino-2-fluorophenyl)methyl]piperazine-1-carboxylate;methyl 4-[(2-fluoro-3-nitrophenyl)methyl]piperazine-1-carboxylate;N-(6-methyl-3-pyridinyl)acetamide;palladium;dihydrochloride?

The InChIKey is MAHPNEQIVWOIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O2.C13H16FN3O4.C13H18FN3O2.C8H10N2O.CH3.2ClH.Pd/c1-14-6-7-17(12-22-14)23-20(28)24-18-5-3-4-16(19(18)21)13-25-8-10-26(11-9-25)15(2)27;1-21-13(18)16-7-5-15(6-8-16)9-10-3-2-4-11(12(10)14)17(19)20;1-19-13(18)17-7-5-16(6-8-17)9-10-3-2-4-11(15)12(10)14;1-6-3-4-8(5-9-6)10-7(2)11;;;;/h3-7,12H,8-11,13H2,1-2H3,(H2,23,24,28);2-4H,5-9H2,1H3;2-4H,5-9,15H2,1H3;3-5H,1-2H3,(H,10,11);1H3;2*1H;/q;;;;-1;;;.

What are the key properties of 1-[3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;carbanide;methyl 4-[(3-amino-2-fluorophenyl)methyl]piperazine-1-carboxylate;methyl 4-[(2-fluoro-3-nitrophenyl)methyl]piperazine-1-carboxylate;N-(6-methyl-3-pyridinyl)acetamide;palladium;dihydrochloride?

1-[3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;carbanide;methyl 4-[(3-amino-2-fluorophenyl)methyl]piperazine-1-carboxylate;methyl 4-[(2-fluoro-3-nitrophenyl)methyl]piperazine-1-carboxylate;N-(6-methyl-3-pyridinyl)acetamide;palladium;dihydrochloride has a molecular weight of 1294.59 g/mol, XLogP of 8.39, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;carbanide;methyl 4-[(3-amino-2-fluorophenyl)methyl]piperazine-1-carboxylate;methyl 4-[(2-fluoro-3-nitrophenyl)methyl]piperazine-1-carboxylate;N-(6-methyl-3-pyridinyl)acetamide;palladium;dihydrochloride is sourced from PubChem (CID 167556579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).