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

C27H28F4N4O5 — CID 24821102

IUPAC5-ethyl-3-[[4-fluoro-3-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
SMILESCCc1cc(Cc2ccc(F)c(C(=O)N3CCC(OCc4ccccn4)CC3)c2)n[nH]c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27FN4O3.C2HF3O2/c1-2-18-15-20(28-29-24(18)31)13-17-6-7-23(26)22(14-17)25(32)30-11-8-21(9-12-30)33-16-19-5-3-4-10-27-19;3-2(4,5)1(6)7/h3-7,10,14-15,21H,2,8-9,11-13,16H2,1H3,(H,29,31);(H,6,7)
InChIKeyHOTOBVLVMMCJEH-UHFFFAOYSA-N
MW564.54 g/mol
LogP3.91
Rot. Bonds7

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

5-ethyl-3-[[4-fluoro-3-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 24821102) has the molecular formula C27H28F4N4O5 and a molecular weight of 564.54 g/mol. Its IUPAC name is 5-ethyl-3-[[4-fluoro-3-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-ethyl-3-[[4-fluoro-3-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
PubChem CID24821102
Molecular FormulaC27H28F4N4O5
Molecular Weight564.54 g/mol
Exact Mass564.20
IUPAC Name5-ethyl-3-[[4-fluoro-3-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
SMILESCCc1cc(Cc2ccc(F)c(C(=O)N3CCC(OCc4ccccn4)CC3)c2)n[nH]c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27FN4O3.C2HF3O2/c1-2-18-15-20(28-29-24(18)31)13-17-6-7-23(26)22(14-17)25(32)30-11-8-21(9-12-30)33-16-19-5-3-4-10-27-19;3-2(4,5)1(6)7/h3-7,10,14-15,21H,2,8-9,11-13,16H2,1H3,(H,29,31);(H,6,7)
InChIKeyHOTOBVLVMMCJEH-UHFFFAOYSA-N
XLogP3.91
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.54
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[[4-fluoro-3-[4-(pyridin-2-ylmethoxy)piperidine-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-2-ylmethoxy)piperidine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid (CID 24821102) is 5-ethyl-3-[[4-fluoro-3-[4-(pyridin-2-ylmethoxy)piperidine-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-2-ylmethoxy)piperidine-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-2-ylmethoxy)piperidine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid is CCc1cc(Cc2ccc(F)c(C(=O)N3CCC(OCc4ccccn4)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-2-ylmethoxy)piperidine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is HOTOBVLVMMCJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O3.C2HF3O2/c1-2-18-15-20(28-29-24(18)31)13-17-6-7-23(26)22(14-17)25(32)30-11-8-21(9-12-30)33-16-19-5-3-4-10-27-19;3-2(4,5)1(6)7/h3-7,10,14-15,21H,2,8-9,11-13,16H2,1H3,(H,29,31);(H,6,7).
What are the key properties of 5-ethyl-3-[[4-fluoro-3-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid?
5-ethyl-3-[[4-fluoro-3-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 564.54 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[[4-fluoro-3-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24821102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).