(3R)-1-[(2,4-difluorophenyl)methyl]-3-pyridazin-3-ylsulfanylpiperidin-2-one

C16H15F2N3OS — CID 124887838

IUPAC(3R)-1-[(2,4-difluorophenyl)methyl]-3-pyridazin-3-ylsulfanylpiperidin-2-one
SMILESO=C1[C@H](Sc2cccnn2)CCCN1Cc1ccc(F)cc1F
InChIInChI=1S/C16H15F2N3OS/c17-12-6-5-11(13(18)9-12)10-21-8-2-3-14(16(21)22)23-15-4-1-7-19-20-15/h1,4-7,9,14H,2-3,8,10H2/t14-/m1/s1
InChIKeyFPBUWWQRJRAAIQ-CQSZACIVSA-N
MW335.38 g/mol
LogP3.04
Rot. Bonds4

About (3R)-1-[(2,4-difluorophenyl)methyl]-3-pyridazin-3-ylsulfanylpiperidin-2-one

(3R)-1-[(2,4-difluorophenyl)methyl]-3-pyridazin-3-ylsulfanylpiperidin-2-one (PubChem CID 124887838) has the molecular formula C16H15F2N3OS and a molecular weight of 335.38 g/mol. Its IUPAC name is (3R)-1-[(2,4-difluorophenyl)methyl]-3-pyridazin-3-ylsulfanylpiperidin-2-one.

Molecular Properties

Compound Name(3R)-1-[(2,4-difluorophenyl)methyl]-3-pyridazin-3-ylsulfanylpiperidin-2-one
PubChem CID124887838
Molecular FormulaC16H15F2N3OS
Molecular Weight335.38 g/mol
Exact Mass335.09
IUPAC Name(3R)-1-[(2,4-difluorophenyl)methyl]-3-pyridazin-3-ylsulfanylpiperidin-2-one
SMILESO=C1[C@H](Sc2cccnn2)CCCN1Cc1ccc(F)cc1F
InChIInChI=1S/C16H15F2N3OS/c17-12-6-5-11(13(18)9-12)10-21-8-2-3-14(16(21)22)23-15-4-1-7-19-20-15/h1,4-7,9,14H,2-3,8,10H2/t14-/m1/s1
InChIKeyFPBUWWQRJRAAIQ-CQSZACIVSA-N
XLogP3.04
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2,4-difluorophenyl)methyl]-3-pyridazin-3-ylsulfanylpiperidin-2-one?
The IUPAC name of (3R)-1-[(2,4-difluorophenyl)methyl]-3-pyridazin-3-ylsulfanylpiperidin-2-one (CID 124887838) is (3R)-1-[(2,4-difluorophenyl)methyl]-3-pyridazin-3-ylsulfanylpiperidin-2-one.
What is the SMILES notation for (3R)-1-[(2,4-difluorophenyl)methyl]-3-pyridazin-3-ylsulfanylpiperidin-2-one?
The canonical SMILES for (3R)-1-[(2,4-difluorophenyl)methyl]-3-pyridazin-3-ylsulfanylpiperidin-2-one is O=C1[C@H](Sc2cccnn2)CCCN1Cc1ccc(F)cc1F.
What is the InChIKey of (3R)-1-[(2,4-difluorophenyl)methyl]-3-pyridazin-3-ylsulfanylpiperidin-2-one?
The InChIKey is FPBUWWQRJRAAIQ-CQSZACIVSA-N. The full InChI is InChI=1S/C16H15F2N3OS/c17-12-6-5-11(13(18)9-12)10-21-8-2-3-14(16(21)22)23-15-4-1-7-19-20-15/h1,4-7,9,14H,2-3,8,10H2/t14-/m1/s1.
What are the key properties of (3R)-1-[(2,4-difluorophenyl)methyl]-3-pyridazin-3-ylsulfanylpiperidin-2-one?
(3R)-1-[(2,4-difluorophenyl)methyl]-3-pyridazin-3-ylsulfanylpiperidin-2-one has a molecular weight of 335.38 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2,4-difluorophenyl)methyl]-3-pyridazin-3-ylsulfanylpiperidin-2-one is sourced from PubChem (CID 124887838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).