[3-[[4-fluoro-3-(5-oxo-4-propan-2-yl-1,4-diazepane-1-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate

C24H27F4N4O5+ — CID 90712822

About [3-[[4-fluoro-3-(5-oxo-4-propan-2-yl-1,4-diazepane-1-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate

[3-[[4-fluoro-3-(5-oxo-4-propan-2-yl-1,4-diazepane-1-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate (PubChem CID 90712822) has the molecular formula C24H27F4N4O5+ and a molecular weight of 527.50 g/mol. Its IUPAC name is [3-[[4-fluoro-3-(5-oxo-4-propan-2-yl-1,4-diazepane-1-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-[[4-fluoro-3-(5-oxo-4-propan-2-yl-1,4-diazepane-1-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate
• PubChem CID: 90712822
• Molecular Formula: C24H27F4N4O5+
• Molecular Weight: 527.50 g/mol
• Exact Mass: 527.19
• IUPAC Name: [3-[[4-fluoro-3-(5-oxo-4-propan-2-yl-1,4-diazepane-1-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate
• SMILES: Cc1c(C)c(=O)[nH][n+](OC(=O)C(F)(F)F)c1Cc1ccc(F)c(C(=O)N2CCC(=O)N(C(C)C)CC2)c1
• InChI: InChI=1S/C24H26F4N4O5/c1-13(2)31-10-9-30(8-7-20(31)33)22(35)17-11-16(5-6-18(17)25)12-19-14(3)15(4)21(34)29-32(19)37-23(36)24(26,27)28/h5-6,11,13H,7-10,12H2,1-4H3/p+1
• InChIKey: NYVNFGKBSOHVFV-UHFFFAOYSA-O
• XLogP: 1.61
• TPSA: 103.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.50
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[4-fluoro-3-(5-oxo-4-propan-2-yl-1,4-diazepane-1-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [3-[[4-fluoro-3-(5-oxo-4-propan-2-yl-1,4-diazepane-1-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate (CID 90712822) is [3-[[4-fluoro-3-(5-oxo-4-propan-2-yl-1,4-diazepane-1-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [3-[[4-fluoro-3-(5-oxo-4-propan-2-yl-1,4-diazepane-1-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [3-[[4-fluoro-3-(5-oxo-4-propan-2-yl-1,4-diazepane-1-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate is Cc1c(C)c(=O)[nH][n+](OC(=O)C(F)(F)F)c1Cc1ccc(F)c(C(=O)N2CCC(=O)N(C(C)C)CC2)c1.

What is the InChIKey of [3-[[4-fluoro-3-(5-oxo-4-propan-2-yl-1,4-diazepane-1-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate?

The InChIKey is NYVNFGKBSOHVFV-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H26F4N4O5/c1-13(2)31-10-9-30(8-7-20(31)33)22(35)17-11-16(5-6-18(17)25)12-19-14(3)15(4)21(34)29-32(19)37-23(36)24(26,27)28/h5-6,11,13H,7-10,12H2,1-4H3/p+1.

What are the key properties of [3-[[4-fluoro-3-(5-oxo-4-propan-2-yl-1,4-diazepane-1-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate?

[3-[[4-fluoro-3-(5-oxo-4-propan-2-yl-1,4-diazepane-1-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 527.50 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-fluoro-3-(5-oxo-4-propan-2-yl-1,4-diazepane-1-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 90712822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).