4-[2-[3-cyclobutylidene-2-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one

C23H25F6N7O3 — CID 156733362

About 4-[2-[3-cyclobutylidene-2-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[2-[3-cyclobutylidene-2-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 156733362) has the molecular formula C23H25F6N7O3 and a molecular weight of 561.49 g/mol. Its IUPAC name is 4-[2-[3-cyclobutylidene-2-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 4-[2-[3-cyclobutylidene-2-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 156733362
• Molecular Formula: C23H25F6N7O3
• Molecular Weight: 561.49 g/mol
• Exact Mass: 561.19
• IUPAC Name: 4-[2-[3-cyclobutylidene-2-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: O=C(COCCNc1cn[nH]c(=O)c1C(F)(F)F)C(=C1CCC1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C23H25F6N7O3/c24-22(25,26)15-10-31-21(32-11-15)36-7-5-35(6-8-36)19(14-2-1-3-14)17(37)13-39-9-4-30-16-12-33-34-20(38)18(16)23(27,28)29/h10-12H,1-9,13H2,(H2,30,34,38)
• InChIKey: GQEKWQRSUUTZQR-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 116.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.49
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-cyclobutylidene-2-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 4-[2-[3-cyclobutylidene-2-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 156733362) is 4-[2-[3-cyclobutylidene-2-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

What is the SMILES notation for 4-[2-[3-cyclobutylidene-2-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The canonical SMILES for 4-[2-[3-cyclobutylidene-2-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one is O=C(COCCNc1cn[nH]c(=O)c1C(F)(F)F)C(=C1CCC1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.

What is the InChIKey of 4-[2-[3-cyclobutylidene-2-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The InChIKey is GQEKWQRSUUTZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F6N7O3/c24-22(25,26)15-10-31-21(32-11-15)36-7-5-35(6-8-36)19(14-2-1-3-14)17(37)13-39-9-4-30-16-12-33-34-20(38)18(16)23(27,28)29/h10-12H,1-9,13H2,(H2,30,34,38).

What are the key properties of 4-[2-[3-cyclobutylidene-2-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

4-[2-[3-cyclobutylidene-2-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 561.49 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-cyclobutylidene-2-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 156733362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).