3-[[3-(3-benzyl-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-carbonyl)-4-fluorophenyl]methyl]-5-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetate

C29H27F4N5O4 — CID 68864935

IUPAC3-[[3-(3-benzyl-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-carbonyl)-4-fluorophenyl]methyl]-5-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetate
SMILESCCc1cc(Cc2ccc(F)c(C(=O)N3CC[n+]4c(Cc5ccccc5)c[nH]c4C3)c2)n[nH]c1=O.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H26FN5O2.C2HF3O2/c1-2-20-15-21(30-31-26(20)34)12-19-8-9-24(28)23(14-19)27(35)32-10-11-33-22(16-29-25(33)17-32)13-18-6-4-3-5-7-18;3-2(4,5)1(6)7/h3-9,14-16H,2,10-13,17H2,1H3,(H,31,34);(H,6,7)
InChIKeyZLNWTTPOMXYXLS-UHFFFAOYSA-N
MW585.56 g/mol
LogP2.22
Rot. Bonds6

About 3-[[3-(3-benzyl-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-carbonyl)-4-fluorophenyl]methyl]-5-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetate

3-[[3-(3-benzyl-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-carbonyl)-4-fluorophenyl]methyl]-5-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetate (PubChem CID 68864935) has the molecular formula C29H27F4N5O4 and a molecular weight of 585.56 g/mol. Its IUPAC name is 3-[[3-(3-benzyl-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-carbonyl)-4-fluorophenyl]methyl]-5-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[[3-(3-benzyl-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-carbonyl)-4-fluorophenyl]methyl]-5-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetate
PubChem CID68864935
Molecular FormulaC29H27F4N5O4
Molecular Weight585.56 g/mol
Exact Mass585.20
IUPAC Name3-[[3-(3-benzyl-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-carbonyl)-4-fluorophenyl]methyl]-5-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetate
SMILESCCc1cc(Cc2ccc(F)c(C(=O)N3CC[n+]4c(Cc5ccccc5)c[nH]c4C3)c2)n[nH]c1=O.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H26FN5O2.C2HF3O2/c1-2-20-15-21(30-31-26(20)34)12-19-8-9-24(28)23(14-19)27(35)32-10-11-33-22(16-29-25(33)17-32)13-18-6-4-3-5-7-18;3-2(4,5)1(6)7/h3-9,14-16H,2,10-13,17H2,1H3,(H,31,34);(H,6,7)
InChIKeyZLNWTTPOMXYXLS-UHFFFAOYSA-N
XLogP2.22
TPSA125.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.56
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-benzyl-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-carbonyl)-4-fluorophenyl]methyl]-5-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetate?
The IUPAC name of 3-[[3-(3-benzyl-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-carbonyl)-4-fluorophenyl]methyl]-5-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetate (CID 68864935) is 3-[[3-(3-benzyl-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-carbonyl)-4-fluorophenyl]methyl]-5-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[[3-(3-benzyl-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-carbonyl)-4-fluorophenyl]methyl]-5-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetate?
The canonical SMILES for 3-[[3-(3-benzyl-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-carbonyl)-4-fluorophenyl]methyl]-5-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetate is CCc1cc(Cc2ccc(F)c(C(=O)N3CC[n+]4c(Cc5ccccc5)c[nH]c4C3)c2)n[nH]c1=O.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-[[3-(3-benzyl-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-carbonyl)-4-fluorophenyl]methyl]-5-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetate?
The InChIKey is ZLNWTTPOMXYXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O2.C2HF3O2/c1-2-20-15-21(30-31-26(20)34)12-19-8-9-24(28)23(14-19)27(35)32-10-11-33-22(16-29-25(33)17-32)13-18-6-4-3-5-7-18;3-2(4,5)1(6)7/h3-9,14-16H,2,10-13,17H2,1H3,(H,31,34);(H,6,7).
What are the key properties of 3-[[3-(3-benzyl-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-carbonyl)-4-fluorophenyl]methyl]-5-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetate?
3-[[3-(3-benzyl-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-carbonyl)-4-fluorophenyl]methyl]-5-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetate has a molecular weight of 585.56 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-benzyl-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-carbonyl)-4-fluorophenyl]methyl]-5-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetate is sourced from PubChem (CID 68864935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).