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

C26H26F4N4O4 — CID 24821036

IUPAC5-ethyl-3-[[4-fluoro-3-(4-pyridin-4-ylpiperidine-1-carbonyl)phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
SMILESCCc1cc(Cc2ccc(F)c(C(=O)N3CCC(c4ccncc4)CC3)c2)n[nH]c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25FN4O2.C2HF3O2/c1-2-17-15-20(27-28-23(17)30)13-16-3-4-22(25)21(14-16)24(31)29-11-7-19(8-12-29)18-5-9-26-10-6-18;3-2(4,5)1(6)7/h3-6,9-10,14-15,19H,2,7-8,11-13H2,1H3,(H,28,30);(H,6,7)
InChIKeyWPLGERDSVRSDJR-UHFFFAOYSA-N
MW534.51 g/mol
LogP4.11
Rot. Bonds5

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

5-ethyl-3-[[4-fluoro-3-(4-pyridin-4-ylpiperidine-1-carbonyl)phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 24821036) has the molecular formula C26H26F4N4O4 and a molecular weight of 534.51 g/mol. Its IUPAC name is 5-ethyl-3-[[4-fluoro-3-(4-pyridin-4-ylpiperidine-1-carbonyl)phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-ethyl-3-[[4-fluoro-3-(4-pyridin-4-ylpiperidine-1-carbonyl)phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
PubChem CID24821036
Molecular FormulaC26H26F4N4O4
Molecular Weight534.51 g/mol
Exact Mass534.19
IUPAC Name5-ethyl-3-[[4-fluoro-3-(4-pyridin-4-ylpiperidine-1-carbonyl)phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
SMILESCCc1cc(Cc2ccc(F)c(C(=O)N3CCC(c4ccncc4)CC3)c2)n[nH]c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25FN4O2.C2HF3O2/c1-2-17-15-20(27-28-23(17)30)13-16-3-4-22(25)21(14-16)24(31)29-11-7-19(8-12-29)18-5-9-26-10-6-18;3-2(4,5)1(6)7/h3-6,9-10,14-15,19H,2,7-8,11-13H2,1H3,(H,28,30);(H,6,7)
InChIKeyWPLGERDSVRSDJR-UHFFFAOYSA-N
XLogP4.11
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.51
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[[4-fluoro-3-(4-pyridin-4-ylpiperidine-1-carbonyl)phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-ethyl-3-[[4-fluoro-3-(4-pyridin-4-ylpiperidine-1-carbonyl)phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid (CID 24821036) is 5-ethyl-3-[[4-fluoro-3-(4-pyridin-4-ylpiperidine-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-pyridin-4-ylpiperidine-1-carbonyl)phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-ethyl-3-[[4-fluoro-3-(4-pyridin-4-ylpiperidine-1-carbonyl)phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid is CCc1cc(Cc2ccc(F)c(C(=O)N3CCC(c4ccncc4)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-pyridin-4-ylpiperidine-1-carbonyl)phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is WPLGERDSVRSDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2.C2HF3O2/c1-2-17-15-20(27-28-23(17)30)13-16-3-4-22(25)21(14-16)24(31)29-11-7-19(8-12-29)18-5-9-26-10-6-18;3-2(4,5)1(6)7/h3-6,9-10,14-15,19H,2,7-8,11-13H2,1H3,(H,28,30);(H,6,7).
What are the key properties of 5-ethyl-3-[[4-fluoro-3-(4-pyridin-4-ylpiperidine-1-carbonyl)phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid?
5-ethyl-3-[[4-fluoro-3-(4-pyridin-4-ylpiperidine-1-carbonyl)phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 534.51 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[[4-fluoro-3-(4-pyridin-4-ylpiperidine-1-carbonyl)phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24821036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).