6-[4-[(3S)-3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile

C21H23F3N6O4 — CID 146218014

About 6-[4-[(3S)-3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[(3S)-3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 146218014) has the molecular formula C21H23F3N6O4 and a molecular weight of 480.45 g/mol. Its IUPAC name is 6-[4-[(3S)-3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[(3S)-3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 146218014
• Molecular Formula: C21H23F3N6O4
• Molecular Weight: 480.45 g/mol
• Exact Mass: 480.17
• IUPAC Name: 6-[4-[(3S)-3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: C[C@@H](CC(=O)N1CCN(c2ccc(C#N)cn2)CC1)OCCOc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C21H23F3N6O4/c1-14(33-8-9-34-16-13-27-28-20(32)19(16)21(22,23)24)10-18(31)30-6-4-29(5-7-30)17-3-2-15(11-25)12-26-17/h2-3,12-14H,4-10H2,1H3,(H,28,32)/t14-/m0/s1
• InChIKey: KWZKPLYQJNBXJP-AWEZNQCLSA-N
• XLogP: 1.58
• TPSA: 124.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.45
LogP ≤ 5	1.58
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 6-[4-[(3S)-3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[(3S)-3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 146218014) is 6-[4-[(3S)-3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[(3S)-3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[(3S)-3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile is C[C@@H](CC(=O)N1CCN(c2ccc(C#N)cn2)CC1)OCCOc1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of 6-[4-[(3S)-3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is KWZKPLYQJNBXJP-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23F3N6O4/c1-14(33-8-9-34-16-13-27-28-20(32)19(16)21(22,23)24)10-18(31)30-6-4-29(5-7-30)17-3-2-15(11-25)12-26-17/h2-3,12-14H,4-10H2,1H3,(H,28,32)/t14-/m0/s1.

What are the key properties of 6-[4-[(3S)-3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

6-[4-[(3S)-3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 480.45 g/mol, XLogP of 1.58, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(3S)-3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 146218014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).