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

C26H29F4N5O4 — CID 24821110

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

5-ethyl-3-[[4-fluoro-3-[4-(2-pyrazol-1-ylethyl)piperidine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 24821110) has the molecular formula C26H29F4N5O4 and a molecular weight of 551.54 g/mol. Its IUPAC name is 5-ethyl-3-[[4-fluoro-3-[4-(2-pyrazol-1-ylethyl)piperidine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-ethyl-3-[[4-fluoro-3-[4-(2-pyrazol-1-ylethyl)piperidine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
• PubChem CID: 24821110
• Molecular Formula: C26H29F4N5O4
• Molecular Weight: 551.54 g/mol
• Exact Mass: 551.22
• IUPAC Name: 5-ethyl-3-[[4-fluoro-3-[4-(2-pyrazol-1-ylethyl)piperidine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
• SMILES: CCc1cc(Cc2ccc(F)c(C(=O)N3CCC(CCn4cccn4)CC3)c2)n[nH]c1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H28FN5O2.C2HF3O2/c1-2-19-16-20(27-28-23(19)31)14-18-4-5-22(25)21(15-18)24(32)29-11-6-17(7-12-29)8-13-30-10-3-9-26-30;3-2(4,5)1(6)7/h3-5,9-10,15-17H,2,6-8,11-14H2,1H3,(H,28,31);(H,6,7)
• InChIKey: MUWPIZITJWMOHC-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 121.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.54
LogP ≤ 5	3.83
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-[4-(2-pyrazol-1-ylethyl)piperidine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-ethyl-3-[[4-fluoro-3-[4-(2-pyrazol-1-ylethyl)piperidine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid (CID 24821110) is 5-ethyl-3-[[4-fluoro-3-[4-(2-pyrazol-1-ylethyl)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-[4-(2-pyrazol-1-ylethyl)piperidine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-ethyl-3-[[4-fluoro-3-[4-(2-pyrazol-1-ylethyl)piperidine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid is CCc1cc(Cc2ccc(F)c(C(=O)N3CCC(CCn4cccn4)CC3)c2)n[nH]c1=O.O=C(O)C(F)(F)F.

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

The InChIKey is MUWPIZITJWMOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O2.C2HF3O2/c1-2-19-16-20(27-28-23(19)31)14-18-4-5-22(25)21(15-18)24(32)29-11-6-17(7-12-29)8-13-30-10-3-9-26-30;3-2(4,5)1(6)7/h3-5,9-10,15-17H,2,6-8,11-14H2,1H3,(H,28,31);(H,6,7).

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

5-ethyl-3-[[4-fluoro-3-[4-(2-pyrazol-1-ylethyl)piperidine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 551.54 g/mol, XLogP of 3.83, 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-[4-(2-pyrazol-1-ylethyl)piperidine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24821110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).