5-[1-[[5-chloro-2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]oxy]propan-2-ylamino]-4-(trifluoromethyl)-2-(3,3,3-trifluoropropoxymethyl)pyridazin-3-one

C₂₆H₂₄ClF₉N₈O₄ — CID 175531225

About 5-[1-[[5-chloro-2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]oxy]propan-2-ylamino]-4-(trifluoromethyl)-2-(3,3,3-trifluoropropoxymethyl)pyridazin-3-one

5-[1-[[5-chloro-2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]oxy]propan-2-ylamino]-4-(trifluoromethyl)-2-(3,3,3-trifluoropropoxymethyl)pyridazin-3-one (PubChem CID 175531225) has the molecular formula C₂₆H₂₄ClF₉N₈O₄ and a molecular weight of 718.96 g/mol. Its IUPAC name is 5-[1-[[5-chloro-2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]oxy]propan-2-ylamino]-4-(trifluoromethyl)-2-(3,3,3-trifluoropropoxymethyl)pyridazin-3-one.

Molecular Properties

• Compound Name: 5-[1-[[5-chloro-2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]oxy]propan-2-ylamino]-4-(trifluoromethyl)-2-(3,3,3-trifluoropropoxymethyl)pyridazin-3-one
• PubChem CID: 175531225
• Molecular Formula: C₂₆H₂₄ClF₉N₈O₄
• Molecular Weight: 718.96 g/mol
• Exact Mass: 718.15
• IUPAC Name: 5-[1-[[5-chloro-2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]oxy]propan-2-ylamino]-4-(trifluoromethyl)-2-(3,3,3-trifluoropropoxymethyl)pyridazin-3-one
• SMILES: CC(COc1cc(N2CCN(c3ncc(C(F)(F)F)cn3)CC2=O)ncc1Cl)Nc1cnn(COCCC(F)(F)F)c(=O)c1C(F)(F)F
• InChI: InChI=1S/C26H24ClF9N8O4/c1-14(41-17-10-40-44(13-47-5-2-24(28,29)30)22(46)21(17)26(34,35)36)12-48-18-6-19(37-9-16(18)27)43-4-3-42(11-20(43)45)23-38-7-15(8-39-23)25(31,32)33/h6-10,14,41H,2-5,11-13H2,1H3
• InChIKey: ILHIIRGHBOQJTO-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 127.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.96
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[5-chloro-2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]oxy]propan-2-ylamino]-4-(trifluoromethyl)-2-(3,3,3-trifluoropropoxymethyl)pyridazin-3-one?

The IUPAC name of 5-[1-[[5-chloro-2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]oxy]propan-2-ylamino]-4-(trifluoromethyl)-2-(3,3,3-trifluoropropoxymethyl)pyridazin-3-one (CID 175531225) is 5-[1-[[5-chloro-2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]oxy]propan-2-ylamino]-4-(trifluoromethyl)-2-(3,3,3-trifluoropropoxymethyl)pyridazin-3-one.

What is the SMILES notation for 5-[1-[[5-chloro-2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]oxy]propan-2-ylamino]-4-(trifluoromethyl)-2-(3,3,3-trifluoropropoxymethyl)pyridazin-3-one?

The canonical SMILES for 5-[1-[[5-chloro-2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]oxy]propan-2-ylamino]-4-(trifluoromethyl)-2-(3,3,3-trifluoropropoxymethyl)pyridazin-3-one is CC(COc1cc(N2CCN(c3ncc(C(F)(F)F)cn3)CC2=O)ncc1Cl)Nc1cnn(COCCC(F)(F)F)c(=O)c1C(F)(F)F.

What is the InChIKey of 5-[1-[[5-chloro-2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]oxy]propan-2-ylamino]-4-(trifluoromethyl)-2-(3,3,3-trifluoropropoxymethyl)pyridazin-3-one?

The InChIKey is ILHIIRGHBOQJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF9N8O4/c1-14(41-17-10-40-44(13-47-5-2-24(28,29)30)22(46)21(17)26(34,35)36)12-48-18-6-19(37-9-16(18)27)43-4-3-42(11-20(43)45)23-38-7-15(8-39-23)25(31,32)33/h6-10,14,41H,2-5,11-13H2,1H3.

What are the key properties of 5-[1-[[5-chloro-2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]oxy]propan-2-ylamino]-4-(trifluoromethyl)-2-(3,3,3-trifluoropropoxymethyl)pyridazin-3-one?

5-[1-[[5-chloro-2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]oxy]propan-2-ylamino]-4-(trifluoromethyl)-2-(3,3,3-trifluoropropoxymethyl)pyridazin-3-one has a molecular weight of 718.96 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[[5-chloro-2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]oxy]propan-2-ylamino]-4-(trifluoromethyl)-2-(3,3,3-trifluoropropoxymethyl)pyridazin-3-one is sourced from PubChem (CID 175531225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175531225 — identifiers, structure, computed properties (public domain)

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