2-[4-[3-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-1,3-benzoxazole-5-carbonitrile

C23H21F3N8O4 — CID 165393078

About 2-[4-[3-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-1,3-benzoxazole-5-carbonitrile

2-[4-[3-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-1,3-benzoxazole-5-carbonitrile (PubChem CID 165393078) has the molecular formula C23H21F3N8O4 and a molecular weight of 530.47 g/mol. Its IUPAC name is 2-[4-[3-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-1,3-benzoxazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-[3-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-1,3-benzoxazole-5-carbonitrile
• PubChem CID: 165393078
• Molecular Formula: C23H21F3N8O4
• Molecular Weight: 530.47 g/mol
• Exact Mass: 530.16
• IUPAC Name: 2-[4-[3-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-1,3-benzoxazole-5-carbonitrile
• SMILES: N#Cc1ccc2oc(N3CCN(C(=O)CCOCCn4nc(C(F)(F)F)c5c(=O)[nH]ncc54)CC3)nc2c1
• InChI: InChI=1S/C23H21F3N8O4/c24-23(25,26)20-19-16(13-28-30-21(19)36)34(31-20)8-10-37-9-3-18(35)32-4-6-33(7-5-32)22-29-15-11-14(12-27)1-2-17(15)38-22/h1-2,11,13H,3-10H2,(H,30,36)
• InChIKey: LQVQDANPUNECSU-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 146.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.47
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-1,3-benzoxazole-5-carbonitrile?

The IUPAC name of 2-[4-[3-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-1,3-benzoxazole-5-carbonitrile (CID 165393078) is 2-[4-[3-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-1,3-benzoxazole-5-carbonitrile.

What is the SMILES notation for 2-[4-[3-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-1,3-benzoxazole-5-carbonitrile?

The canonical SMILES for 2-[4-[3-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-1,3-benzoxazole-5-carbonitrile is N#Cc1ccc2oc(N3CCN(C(=O)CCOCCn4nc(C(F)(F)F)c5c(=O)[nH]ncc54)CC3)nc2c1.

What is the InChIKey of 2-[4-[3-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-1,3-benzoxazole-5-carbonitrile?

The InChIKey is LQVQDANPUNECSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N8O4/c24-23(25,26)20-19-16(13-28-30-21(19)36)34(31-20)8-10-37-9-3-18(35)32-4-6-33(7-5-32)22-29-15-11-14(12-27)1-2-17(15)38-22/h1-2,11,13H,3-10H2,(H,30,36).

What are the key properties of 2-[4-[3-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-1,3-benzoxazole-5-carbonitrile?

2-[4-[3-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-1,3-benzoxazole-5-carbonitrile has a molecular weight of 530.47 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-1,3-benzoxazole-5-carbonitrile is sourced from PubChem (CID 165393078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).