2-[[(3R)-1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one

C22H22FN3O2S — CID 46959201

IUPAC2-[[(3R)-1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
SMILESO=C(Cc1ccc(F)cc1)N1CCC[C@@H](Cn2nc(-c3cccs3)ccc2=O)C1
InChIInChI=1S/C22H22FN3O2S/c23-18-7-5-16(6-8-18)13-22(28)25-11-1-3-17(14-25)15-26-21(27)10-9-19(24-26)20-4-2-12-29-20/h2,4-10,12,17H,1,3,11,13-15H2/t17-/m1/s1
InChIKeyNHWNQDFSIUUKOW-QGZVFWFLSA-N
MW411.50 g/mol
LogP3.59
Rot. Bonds5

About 2-[[(3R)-1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one

2-[[(3R)-1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one (PubChem CID 46959201) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-[[(3R)-1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[[(3R)-1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
PubChem CID46959201
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC Name2-[[(3R)-1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
SMILESO=C(Cc1ccc(F)cc1)N1CCC[C@@H](Cn2nc(-c3cccs3)ccc2=O)C1
InChIInChI=1S/C22H22FN3O2S/c23-18-7-5-16(6-8-18)13-22(28)25-11-1-3-17(14-25)15-26-21(27)10-9-19(24-26)20-4-2-12-29-20/h2,4-10,12,17H,1,3,11,13-15H2/t17-/m1/s1
InChIKeyNHWNQDFSIUUKOW-QGZVFWFLSA-N
XLogP3.59
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
The IUPAC name of 2-[[(3R)-1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one (CID 46959201) is 2-[[(3R)-1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one.
What is the SMILES notation for 2-[[(3R)-1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
The canonical SMILES for 2-[[(3R)-1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one is O=C(Cc1ccc(F)cc1)N1CCC[C@@H](Cn2nc(-c3cccs3)ccc2=O)C1.
What is the InChIKey of 2-[[(3R)-1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
The InChIKey is NHWNQDFSIUUKOW-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c23-18-7-5-16(6-8-18)13-22(28)25-11-1-3-17(14-25)15-26-21(27)10-9-19(24-26)20-4-2-12-29-20/h2,4-10,12,17H,1,3,11,13-15H2/t17-/m1/s1.
What are the key properties of 2-[[(3R)-1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
2-[[(3R)-1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one has a molecular weight of 411.50 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one is sourced from PubChem (CID 46959201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).