2-(hydroxymethyl)-1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-5H-pyrrolo[2,3-d]pyridazin-4-one

C21H24F3N7O4 — CID 165393029

About 2-(hydroxymethyl)-1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-5H-pyrrolo[2,3-d]pyridazin-4-one

2-(hydroxymethyl)-1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-5H-pyrrolo[2,3-d]pyridazin-4-one (PubChem CID 165393029) has the molecular formula C21H24F3N7O4 and a molecular weight of 495.46 g/mol. Its IUPAC name is 2-(hydroxymethyl)-1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-5H-pyrrolo[2,3-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 2-(hydroxymethyl)-1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-5H-pyrrolo[2,3-d]pyridazin-4-one
• PubChem CID: 165393029
• Molecular Formula: C21H24F3N7O4
• Molecular Weight: 495.46 g/mol
• Exact Mass: 495.18
• IUPAC Name: 2-(hydroxymethyl)-1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-5H-pyrrolo[2,3-d]pyridazin-4-one
• SMILES: O=C(CCOCCn1c(CO)cc2c(=O)[nH]ncc21)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C21H24F3N7O4/c22-21(23,24)14-10-25-20(26-11-14)30-4-2-29(3-5-30)18(33)1-7-35-8-6-31-15(13-32)9-16-17(31)12-27-28-19(16)34/h9-12,32H,1-8,13H2,(H,28,34)
• InChIKey: FIKNYLZQRINLEU-UHFFFAOYSA-N
• XLogP: 0.78
• TPSA: 129.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.46
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-5H-pyrrolo[2,3-d]pyridazin-4-one?

The IUPAC name of 2-(hydroxymethyl)-1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-5H-pyrrolo[2,3-d]pyridazin-4-one (CID 165393029) is 2-(hydroxymethyl)-1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-5H-pyrrolo[2,3-d]pyridazin-4-one.

What is the SMILES notation for 2-(hydroxymethyl)-1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-5H-pyrrolo[2,3-d]pyridazin-4-one?

The canonical SMILES for 2-(hydroxymethyl)-1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-5H-pyrrolo[2,3-d]pyridazin-4-one is O=C(CCOCCn1c(CO)cc2c(=O)[nH]ncc21)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.

What is the InChIKey of 2-(hydroxymethyl)-1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-5H-pyrrolo[2,3-d]pyridazin-4-one?

The InChIKey is FIKNYLZQRINLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N7O4/c22-21(23,24)14-10-25-20(26-11-14)30-4-2-29(3-5-30)18(33)1-7-35-8-6-31-15(13-32)9-16-17(31)12-27-28-19(16)34/h9-12,32H,1-8,13H2,(H,28,34).

What are the key properties of 2-(hydroxymethyl)-1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-5H-pyrrolo[2,3-d]pyridazin-4-one?

2-(hydroxymethyl)-1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-5H-pyrrolo[2,3-d]pyridazin-4-one has a molecular weight of 495.46 g/mol, XLogP of 0.78, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(hydroxymethyl)-1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-5H-pyrrolo[2,3-d]pyridazin-4-one is sourced from PubChem (CID 165393029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).