1-[[3-(3-cyclobutyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]-1H-cinnolin-1-ium-4-one;2,2,2-trifluoroacetate

C27H24F4N6O4 — CID 87361056

IUPAC1-[[3-(3-cyclobutyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]-1H-cinnolin-1-ium-4-one;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.O=C1C=N[NH+](Cc2ccc(F)c(C(=O)N3CCn4c(nnc4C4CCC4)C3)c2)c2ccccc21
InChIInChI=1S/C25H23FN6O2.C2HF3O2/c26-20-9-8-16(14-32-21-7-2-1-6-18(21)22(33)13-27-32)12-19(20)25(34)30-10-11-31-23(15-30)28-29-24(31)17-4-3-5-17;3-2(4,5)1(6)7/h1-2,6-9,12-13,17H,3-5,10-11,14-15H2;(H,6,7)
InChIKeyHYWJPGGDGLTADN-UHFFFAOYSA-N
MW572.52 g/mol
LogP1.54
Rot. Bonds4

About 1-[[3-(3-cyclobutyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]-1H-cinnolin-1-ium-4-one;2,2,2-trifluoroacetate

1-[[3-(3-cyclobutyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]-1H-cinnolin-1-ium-4-one;2,2,2-trifluoroacetate (PubChem CID 87361056) has the molecular formula C27H24F4N6O4 and a molecular weight of 572.52 g/mol. Its IUPAC name is 1-[[3-(3-cyclobutyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]-1H-cinnolin-1-ium-4-one;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-[[3-(3-cyclobutyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]-1H-cinnolin-1-ium-4-one;2,2,2-trifluoroacetate
PubChem CID87361056
Molecular FormulaC27H24F4N6O4
Molecular Weight572.52 g/mol
Exact Mass572.18
IUPAC Name1-[[3-(3-cyclobutyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]-1H-cinnolin-1-ium-4-one;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.O=C1C=N[NH+](Cc2ccc(F)c(C(=O)N3CCn4c(nnc4C4CCC4)C3)c2)c2ccccc21
InChIInChI=1S/C25H23FN6O2.C2HF3O2/c26-20-9-8-16(14-32-21-7-2-1-6-18(21)22(33)13-27-32)12-19(20)25(34)30-10-11-31-23(15-30)28-29-24(31)17-4-3-5-17;3-2(4,5)1(6)7/h1-2,6-9,12-13,17H,3-5,10-11,14-15H2;(H,6,7)
InChIKeyHYWJPGGDGLTADN-UHFFFAOYSA-N
XLogP1.54
TPSA125.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.52
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[[3-(3-cyclobutyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]-1H-cinnolin-1-ium-4-one;2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-cyclobutyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]-1H-cinnolin-1-ium-4-one;2,2,2-trifluoroacetate?
The IUPAC name of 1-[[3-(3-cyclobutyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]-1H-cinnolin-1-ium-4-one;2,2,2-trifluoroacetate (CID 87361056) is 1-[[3-(3-cyclobutyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]-1H-cinnolin-1-ium-4-one;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-[[3-(3-cyclobutyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]-1H-cinnolin-1-ium-4-one;2,2,2-trifluoroacetate?
The canonical SMILES for 1-[[3-(3-cyclobutyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]-1H-cinnolin-1-ium-4-one;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.O=C1C=N[NH+](Cc2ccc(F)c(C(=O)N3CCn4c(nnc4C4CCC4)C3)c2)c2ccccc21.
What is the InChIKey of 1-[[3-(3-cyclobutyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]-1H-cinnolin-1-ium-4-one;2,2,2-trifluoroacetate?
The InChIKey is HYWJPGGDGLTADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O2.C2HF3O2/c26-20-9-8-16(14-32-21-7-2-1-6-18(21)22(33)13-27-32)12-19(20)25(34)30-10-11-31-23(15-30)28-29-24(31)17-4-3-5-17;3-2(4,5)1(6)7/h1-2,6-9,12-13,17H,3-5,10-11,14-15H2;(H,6,7).
What are the key properties of 1-[[3-(3-cyclobutyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]-1H-cinnolin-1-ium-4-one;2,2,2-trifluoroacetate?
1-[[3-(3-cyclobutyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]-1H-cinnolin-1-ium-4-one;2,2,2-trifluoroacetate has a molecular weight of 572.52 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-cyclobutyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]-1H-cinnolin-1-ium-4-one;2,2,2-trifluoroacetate is sourced from PubChem (CID 87361056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).