3-[[4-fluoro-3-[4-(1-methylpyrrolidine-3-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid

C26H31F4N5O5 — CID 171928230

About 3-[[4-fluoro-3-[4-(1-methylpyrrolidine-3-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid

3-[[4-fluoro-3-[4-(1-methylpyrrolidine-3-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 171928230) has the molecular formula C26H31F4N5O5 and a molecular weight of 569.56 g/mol. Its IUPAC name is 3-[[4-fluoro-3-[4-(1-methylpyrrolidine-3-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[[4-fluoro-3-[4-(1-methylpyrrolidine-3-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
• PubChem CID: 171928230
• Molecular Formula: C26H31F4N5O5
• Molecular Weight: 569.56 g/mol
• Exact Mass: 569.23
• IUPAC Name: 3-[[4-fluoro-3-[4-(1-methylpyrrolidine-3-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)C4CCN(C)C4)CC3)c2)n[nH]c(=O)c1C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H30FN5O3.C2HF3O2/c1-15-16(2)22(31)27-26-21(15)13-17-4-5-20(25)19(12-17)24(33)30-10-8-29(9-11-30)23(32)18-6-7-28(3)14-18;3-2(4,5)1(6)7/h4-5,12,18H,6-11,13-14H2,1-3H3,(H,27,31);(H,6,7)
• InChIKey: PVHUMMPXTQYCHD-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 126.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.56
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[[4-fluoro-3-[4-(1-methylpyrrolidine-3-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid (CID 171928230) is 3-[[4-fluoro-3-[4-(1-methylpyrrolidine-3-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-[[4-fluoro-3-[4-(1-methylpyrrolidine-3-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid is Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)C4CCN(C)C4)CC3)c2)n[nH]c(=O)c1C.O=C(O)C(F)(F)F.

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

The InChIKey is PVHUMMPXTQYCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O3.C2HF3O2/c1-15-16(2)22(31)27-26-21(15)13-17-4-5-20(25)19(12-17)24(33)30-10-8-29(9-11-30)23(32)18-6-7-28(3)14-18;3-2(4,5)1(6)7/h4-5,12,18H,6-11,13-14H2,1-3H3,(H,27,31);(H,6,7).

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

3-[[4-fluoro-3-[4-(1-methylpyrrolidine-3-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 569.56 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-fluoro-3-[4-(1-methylpyrrolidine-3-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171928230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).