N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-1-benzoyl-4-methylpiperazin-1-ium-1-carboxamide

C25H26Cl2FN6O3+ — CID 123318034

About N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-1-benzoyl-4-methylpiperazin-1-ium-1-carboxamide

N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-1-benzoyl-4-methylpiperazin-1-ium-1-carboxamide (PubChem CID 123318034) has the molecular formula C25H26Cl2FN6O3+ and a molecular weight of 548.43 g/mol. Its IUPAC name is N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-1-benzoyl-4-methylpiperazin-1-ium-1-carboxamide.

Molecular Properties

• Compound Name: N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-1-benzoyl-4-methylpiperazin-1-ium-1-carboxamide
• PubChem CID: 123318034
• Molecular Formula: C25H26Cl2FN6O3+
• Molecular Weight: 548.43 g/mol
• Exact Mass: 547.14
• IUPAC Name: N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-1-benzoyl-4-methylpiperazin-1-ium-1-carboxamide
• SMILES: C[C@@H](Oc1cc(NC(=O)[N+]2(C(=O)c3ccccc3)CCN(C)CC2)nnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C25H25Cl2FN6O3/c1-15(21-17(26)8-9-18(28)22(21)27)37-19-14-20(31-32-23(19)29)30-25(36)34(12-10-33(2)11-13-34)24(35)16-6-4-3-5-7-16/h3-9,14-15H,10-13H2,1-2H3,(H2-,29,30,31,32,36)/p+1/t15-/m1/s1
• InChIKey: DVZBSKDIYYKTTN-OAHLLOKOSA-O
• XLogP: 4.78
• TPSA: 110.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.43
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-1-benzoyl-4-methylpiperazin-1-ium-1-carboxamide?

The IUPAC name of N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-1-benzoyl-4-methylpiperazin-1-ium-1-carboxamide (CID 123318034) is N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-1-benzoyl-4-methylpiperazin-1-ium-1-carboxamide.

What is the SMILES notation for N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-1-benzoyl-4-methylpiperazin-1-ium-1-carboxamide?

The canonical SMILES for N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-1-benzoyl-4-methylpiperazin-1-ium-1-carboxamide is C[C@@H](Oc1cc(NC(=O)[N+]2(C(=O)c3ccccc3)CCN(C)CC2)nnc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-1-benzoyl-4-methylpiperazin-1-ium-1-carboxamide?

The InChIKey is DVZBSKDIYYKTTN-OAHLLOKOSA-O. The full InChI is InChI=1S/C25H25Cl2FN6O3/c1-15(21-17(26)8-9-18(28)22(21)27)37-19-14-20(31-32-23(19)29)30-25(36)34(12-10-33(2)11-13-34)24(35)16-6-4-3-5-7-16/h3-9,14-15H,10-13H2,1-2H3,(H2-,29,30,31,32,36)/p+1/t15-/m1/s1.

What are the key properties of N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-1-benzoyl-4-methylpiperazin-1-ium-1-carboxamide?

N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-1-benzoyl-4-methylpiperazin-1-ium-1-carboxamide has a molecular weight of 548.43 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-1-benzoyl-4-methylpiperazin-1-ium-1-carboxamide is sourced from PubChem (CID 123318034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).