2-[1-(2,5-difluorobenzoyl)piperidin-4-yl]-6-thiophen-3-ylpyridazin-3-one

C20H17F2N3O2S — CID 53041201

IUPAC2-[1-(2,5-difluorobenzoyl)piperidin-4-yl]-6-thiophen-3-ylpyridazin-3-one
SMILESO=C(c1cc(F)ccc1F)N1CCC(n2nc(-c3ccsc3)ccc2=O)CC1
InChIInChI=1S/C20H17F2N3O2S/c21-14-1-2-17(22)16(11-14)20(27)24-8-5-15(6-9-24)25-19(26)4-3-18(23-25)13-7-10-28-12-13/h1-4,7,10-12,15H,5-6,8-9H2
InChIKeyMBYHTXISYFXGEH-UHFFFAOYSA-N
MW401.44 g/mol
LogP3.73
Rot. Bonds3

About 2-[1-(2,5-difluorobenzoyl)piperidin-4-yl]-6-thiophen-3-ylpyridazin-3-one

2-[1-(2,5-difluorobenzoyl)piperidin-4-yl]-6-thiophen-3-ylpyridazin-3-one (PubChem CID 53041201) has the molecular formula C20H17F2N3O2S and a molecular weight of 401.44 g/mol. Its IUPAC name is 2-[1-(2,5-difluorobenzoyl)piperidin-4-yl]-6-thiophen-3-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[1-(2,5-difluorobenzoyl)piperidin-4-yl]-6-thiophen-3-ylpyridazin-3-one
PubChem CID53041201
Molecular FormulaC20H17F2N3O2S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name2-[1-(2,5-difluorobenzoyl)piperidin-4-yl]-6-thiophen-3-ylpyridazin-3-one
SMILESO=C(c1cc(F)ccc1F)N1CCC(n2nc(-c3ccsc3)ccc2=O)CC1
InChIInChI=1S/C20H17F2N3O2S/c21-14-1-2-17(22)16(11-14)20(27)24-8-5-15(6-9-24)25-19(26)4-3-18(23-25)13-7-10-28-12-13/h1-4,7,10-12,15H,5-6,8-9H2
InChIKeyMBYHTXISYFXGEH-UHFFFAOYSA-N
XLogP3.73
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-difluorobenzoyl)piperidin-4-yl]-6-thiophen-3-ylpyridazin-3-one?
The IUPAC name of 2-[1-(2,5-difluorobenzoyl)piperidin-4-yl]-6-thiophen-3-ylpyridazin-3-one (CID 53041201) is 2-[1-(2,5-difluorobenzoyl)piperidin-4-yl]-6-thiophen-3-ylpyridazin-3-one.
What is the SMILES notation for 2-[1-(2,5-difluorobenzoyl)piperidin-4-yl]-6-thiophen-3-ylpyridazin-3-one?
The canonical SMILES for 2-[1-(2,5-difluorobenzoyl)piperidin-4-yl]-6-thiophen-3-ylpyridazin-3-one is O=C(c1cc(F)ccc1F)N1CCC(n2nc(-c3ccsc3)ccc2=O)CC1.
What is the InChIKey of 2-[1-(2,5-difluorobenzoyl)piperidin-4-yl]-6-thiophen-3-ylpyridazin-3-one?
The InChIKey is MBYHTXISYFXGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O2S/c21-14-1-2-17(22)16(11-14)20(27)24-8-5-15(6-9-24)25-19(26)4-3-18(23-25)13-7-10-28-12-13/h1-4,7,10-12,15H,5-6,8-9H2.
What are the key properties of 2-[1-(2,5-difluorobenzoyl)piperidin-4-yl]-6-thiophen-3-ylpyridazin-3-one?
2-[1-(2,5-difluorobenzoyl)piperidin-4-yl]-6-thiophen-3-ylpyridazin-3-one has a molecular weight of 401.44 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-difluorobenzoyl)piperidin-4-yl]-6-thiophen-3-ylpyridazin-3-one is sourced from PubChem (CID 53041201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).