5-chloro-4-[methyl-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-1H-pyridazin-6-one

C20H25ClF3N7O3 — CID 146484091

About 5-chloro-4-[methyl-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-1H-pyridazin-6-one

5-chloro-4-[methyl-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-1H-pyridazin-6-one (PubChem CID 146484091) has the molecular formula C20H25ClF3N7O3 and a molecular weight of 503.91 g/mol. Its IUPAC name is 5-chloro-4-[methyl-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 5-chloro-4-[methyl-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-1H-pyridazin-6-one
• PubChem CID: 146484091
• Molecular Formula: C20H25ClF3N7O3
• Molecular Weight: 503.91 g/mol
• Exact Mass: 503.17
• IUPAC Name: 5-chloro-4-[methyl-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-1H-pyridazin-6-one
• SMILES: CC(COCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)N(C)c1cn[nH]c(=O)c1Cl
• InChI: InChI=1S/C20H25ClF3N7O3/c1-13(29(2)15-11-27-28-18(33)17(15)21)12-34-8-3-16(32)30-4-6-31(7-5-30)19-25-9-14(10-26-19)20(22,23)24/h9-11,13H,3-8,12H2,1-2H3,(H,28,33)
• InChIKey: KXDOVMOYYIUPPQ-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 107.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.91
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-chloro-4-[methyl-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-1H-pyridazin-6-one (CID 146484091) is 5-chloro-4-[methyl-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-1H-pyridazin-6-one.

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

The canonical SMILES for 5-chloro-4-[methyl-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-1H-pyridazin-6-one is CC(COCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)N(C)c1cn[nH]c(=O)c1Cl.

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

The InChIKey is KXDOVMOYYIUPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClF3N7O3/c1-13(29(2)15-11-27-28-18(33)17(15)21)12-34-8-3-16(32)30-4-6-31(7-5-30)19-25-9-14(10-26-19)20(22,23)24/h9-11,13H,3-8,12H2,1-2H3,(H,28,33).

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

5-chloro-4-[methyl-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-1H-pyridazin-6-one has a molecular weight of 503.91 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[methyl-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-1H-pyridazin-6-one is sourced from PubChem (CID 146484091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).