6-[4-[3-[(2R)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile

C22H25F3N6O5 — CID 146218478

About 6-[4-[3-[(2R)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[3-[(2R)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 146218478) has the molecular formula C22H25F3N6O5 and a molecular weight of 510.47 g/mol. Its IUPAC name is 6-[4-[3-[(2R)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[3-[(2R)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 146218478
• Molecular Formula: C22H25F3N6O5
• Molecular Weight: 510.47 g/mol
• Exact Mass: 510.18
• IUPAC Name: 6-[4-[3-[(2R)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: COC[C@H](COCCC(=O)N1CCN(c2ccc(C#N)cn2)CC1)Oc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C22H25F3N6O5/c1-34-13-16(36-17-12-28-29-21(33)20(17)22(23,24)25)14-35-9-4-19(32)31-7-5-30(6-8-31)18-3-2-15(10-26)11-27-18/h2-3,11-12,16H,4-9,13-14H2,1H3,(H,29,33)/t16-/m1/s1
• InChIKey: DJJLBTLHZBAFBA-MRXNPFEDSA-N
• XLogP: 1.20
• TPSA: 133.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.47
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	1
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 6-[4-[3-[(2R)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[3-[(2R)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 146218478) is 6-[4-[3-[(2R)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[3-[(2R)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[3-[(2R)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is COC[C@H](COCCC(=O)N1CCN(c2ccc(C#N)cn2)CC1)Oc1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of 6-[4-[3-[(2R)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is DJJLBTLHZBAFBA-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25F3N6O5/c1-34-13-16(36-17-12-28-29-21(33)20(17)22(23,24)25)14-35-9-4-19(32)31-7-5-30(6-8-31)18-3-2-15(10-26)11-27-18/h2-3,11-12,16H,4-9,13-14H2,1H3,(H,29,33)/t16-/m1/s1.

What are the key properties of 6-[4-[3-[(2R)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

6-[4-[3-[(2R)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 510.47 g/mol, XLogP of 1.20, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[(2R)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 146218478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).