ethane;2-[4-fluoro-2-[3-(methylamino)propoxy]phenoxy]-N-(6-oxo-1H-pyridazin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide

C23H25F4N5O4 — CID 177358352

About ethane;2-[4-fluoro-2-[3-(methylamino)propoxy]phenoxy]-N-(6-oxo-1H-pyridazin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide

ethane;2-[4-fluoro-2-[3-(methylamino)propoxy]phenoxy]-N-(6-oxo-1H-pyridazin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 177358352) has the molecular formula C23H25F4N5O4 and a molecular weight of 511.48 g/mol. Its IUPAC name is ethane;2-[4-fluoro-2-[3-(methylamino)propoxy]phenoxy]-N-(6-oxo-1H-pyridazin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: ethane;2-[4-fluoro-2-[3-(methylamino)propoxy]phenoxy]-N-(6-oxo-1H-pyridazin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 177358352
• Molecular Formula: C23H25F4N5O4
• Molecular Weight: 511.48 g/mol
• Exact Mass: 511.18
• IUPAC Name: ethane;2-[4-fluoro-2-[3-(methylamino)propoxy]phenoxy]-N-(6-oxo-1H-pyridazin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: CC.CNCCCOc1cc(F)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)Nc1cn[nH]c(=O)c1
• InChI: InChI=1S/C21H19F4N5O4.C2H6/c1-26-5-2-6-33-17-8-13(22)3-4-16(17)34-20-15(7-12(10-27-20)21(23,24)25)19(32)29-14-9-18(31)30-28-11-14;1-2/h3-4,7-11,26H,2,5-6H2,1H3,(H2,29,30,31,32);1-2H3
• InChIKey: BWYQKZQUFLHIBJ-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 118.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.48
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-fluoro-2-[3-(methylamino)propoxy]phenoxy]-N-(6-oxo-1H-pyridazin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide?

The IUPAC name of ethane;2-[4-fluoro-2-[3-(methylamino)propoxy]phenoxy]-N-(6-oxo-1H-pyridazin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide (CID 177358352) is ethane;2-[4-fluoro-2-[3-(methylamino)propoxy]phenoxy]-N-(6-oxo-1H-pyridazin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide.

What is the SMILES notation for ethane;2-[4-fluoro-2-[3-(methylamino)propoxy]phenoxy]-N-(6-oxo-1H-pyridazin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide?

The canonical SMILES for ethane;2-[4-fluoro-2-[3-(methylamino)propoxy]phenoxy]-N-(6-oxo-1H-pyridazin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide is CC.CNCCCOc1cc(F)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)Nc1cn[nH]c(=O)c1.

What is the InChIKey of ethane;2-[4-fluoro-2-[3-(methylamino)propoxy]phenoxy]-N-(6-oxo-1H-pyridazin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide?

The InChIKey is BWYQKZQUFLHIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N5O4.C2H6/c1-26-5-2-6-33-17-8-13(22)3-4-16(17)34-20-15(7-12(10-27-20)21(23,24)25)19(32)29-14-9-18(31)30-28-11-14;1-2/h3-4,7-11,26H,2,5-6H2,1H3,(H2,29,30,31,32);1-2H3.

What are the key properties of ethane;2-[4-fluoro-2-[3-(methylamino)propoxy]phenoxy]-N-(6-oxo-1H-pyridazin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide?

ethane;2-[4-fluoro-2-[3-(methylamino)propoxy]phenoxy]-N-(6-oxo-1H-pyridazin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 511.48 g/mol, XLogP of 4.38, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-[4-fluoro-2-[3-(methylamino)propoxy]phenoxy]-N-(6-oxo-1H-pyridazin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 177358352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).