N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-N-methyl-2-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]butanamide;methoxyethane

C26H36F3N7O4 — CID 156733390

About N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-N-methyl-2-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]butanamide;methoxyethane

N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-N-methyl-2-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]butanamide;methoxyethane (PubChem CID 156733390) has the molecular formula C26H36F3N7O4 and a molecular weight of 567.61 g/mol. Its IUPAC name is N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-N-methyl-2-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]butanamide;methoxyethane.

Molecular Properties

• Compound Name: N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-N-methyl-2-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]butanamide;methoxyethane
• PubChem CID: 156733390
• Molecular Formula: C26H36F3N7O4
• Molecular Weight: 567.61 g/mol
• Exact Mass: 567.28
• IUPAC Name: N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-N-methyl-2-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]butanamide;methoxyethane
• SMILES: CCC(OCCNc1cn[nH]c(=O)c1C(F)(F)F)C(=O)N(C)C1CCN(c2ccc(C#N)cn2)CC1.CCOC
• InChI: InChI=1S/C23H28F3N7O3.C3H8O/c1-3-18(36-11-8-28-17-14-30-31-21(34)20(17)23(24,25)26)22(35)32(2)16-6-9-33(10-7-16)19-5-4-15(12-27)13-29-19;1-3-4-2/h4-5,13-14,16,18H,3,6-11H2,1-2H3,(H2,28,31,34);3H2,1-2H3
• InChIKey: URXPCHGMLYSKBA-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 136.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.61
LogP ≤ 5	3.04
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 N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-N-methyl-2-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]butanamide;methoxyethane?

The IUPAC name of N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-N-methyl-2-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]butanamide;methoxyethane (CID 156733390) is N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-N-methyl-2-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]butanamide;methoxyethane.

What is the SMILES notation for N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-N-methyl-2-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]butanamide;methoxyethane?

The canonical SMILES for N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-N-methyl-2-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]butanamide;methoxyethane is CCC(OCCNc1cn[nH]c(=O)c1C(F)(F)F)C(=O)N(C)C1CCN(c2ccc(C#N)cn2)CC1.CCOC.

What is the InChIKey of N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-N-methyl-2-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]butanamide;methoxyethane?

The InChIKey is URXPCHGMLYSKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N7O3.C3H8O/c1-3-18(36-11-8-28-17-14-30-31-21(34)20(17)23(24,25)26)22(35)32(2)16-6-9-33(10-7-16)19-5-4-15(12-27)13-29-19;1-3-4-2/h4-5,13-14,16,18H,3,6-11H2,1-2H3,(H2,28,31,34);3H2,1-2H3.

What are the key properties of N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-N-methyl-2-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]butanamide;methoxyethane?

N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-N-methyl-2-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]butanamide;methoxyethane has a molecular weight of 567.61 g/mol, XLogP of 3.04, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-N-methyl-2-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]butanamide;methoxyethane is sourced from PubChem (CID 156733390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).