5-ethyl-3-[[4-fluoro-3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid

C27H28F4N4O5 — CID 24821104

About 5-ethyl-3-[[4-fluoro-3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid

5-ethyl-3-[[4-fluoro-3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 24821104) has the molecular formula C27H28F4N4O5 and a molecular weight of 564.54 g/mol. Its IUPAC name is 5-ethyl-3-[[4-fluoro-3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-ethyl-3-[[4-fluoro-3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
• PubChem CID: 24821104
• Molecular Formula: C27H28F4N4O5
• Molecular Weight: 564.54 g/mol
• Exact Mass: 564.20
• IUPAC Name: 5-ethyl-3-[[4-fluoro-3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
• SMILES: CCc1cc(Cc2ccc(F)c(C(=O)N3CCCC(OCc4ccccn4)C3)c2)n[nH]c1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H27FN4O3.C2HF3O2/c1-2-18-14-20(28-29-24(18)31)12-17-8-9-23(26)22(13-17)25(32)30-11-5-7-21(15-30)33-16-19-6-3-4-10-27-19;3-2(4,5)1(6)7/h3-4,6,8-10,13-14,21H,2,5,7,11-12,15-16H2,1H3,(H,29,31);(H,6,7)
• InChIKey: NBIRAXFBHUKALC-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.54
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[[4-fluoro-3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-ethyl-3-[[4-fluoro-3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid (CID 24821104) is 5-ethyl-3-[[4-fluoro-3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-ethyl-3-[[4-fluoro-3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-ethyl-3-[[4-fluoro-3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid is CCc1cc(Cc2ccc(F)c(C(=O)N3CCCC(OCc4ccccn4)C3)c2)n[nH]c1=O.O=C(O)C(F)(F)F.

What is the InChIKey of 5-ethyl-3-[[4-fluoro-3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid?

The InChIKey is NBIRAXFBHUKALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O3.C2HF3O2/c1-2-18-14-20(28-29-24(18)31)12-17-8-9-23(26)22(13-17)25(32)30-11-5-7-21(15-30)33-16-19-6-3-4-10-27-19;3-2(4,5)1(6)7/h3-4,6,8-10,13-14,21H,2,5,7,11-12,15-16H2,1H3,(H,29,31);(H,6,7).

What are the key properties of 5-ethyl-3-[[4-fluoro-3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid?

5-ethyl-3-[[4-fluoro-3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 564.54 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-3-[[4-fluoro-3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24821104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).