2-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one

C22H22F2N4O — CID 126863512

IUPAC2-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
SMILESO=c1ccc(-c2ccncc2)nn1CC1CCN(Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C22H22F2N4O/c23-19-2-1-17(13-20(19)24)14-27-11-7-16(8-12-27)15-28-22(29)4-3-21(26-28)18-5-9-25-10-6-18/h1-6,9-10,13,16H,7-8,11-12,14-15H2
InChIKeyZSMGCTDLSFNIAX-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.50
Rot. Bonds5

About 2-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one

2-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one (PubChem CID 126863512) has the molecular formula C22H22F2N4O and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
PubChem CID126863512
Molecular FormulaC22H22F2N4O
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC Name2-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
SMILESO=c1ccc(-c2ccncc2)nn1CC1CCN(Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C22H22F2N4O/c23-19-2-1-17(13-20(19)24)14-27-11-7-16(8-12-27)15-28-22(29)4-3-21(26-28)18-5-9-25-10-6-18/h1-6,9-10,13,16H,7-8,11-12,14-15H2
InChIKeyZSMGCTDLSFNIAX-UHFFFAOYSA-N
XLogP3.50
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one with MolForge

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Related Compounds

2-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-methylpyridazin-3-one
CID 126863952
2-[[1-[(1-methyl-6-oxopyrimidin-2-yl)methyl]piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126863595
2-[[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126863526
2-[[1-[(6-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126863783
2-[[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126863518
2-[[1-[2-(2-oxopyrazin-1-yl)ethyl]piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126863598
2-[[1-(2-hydroxycyclobutyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126863759
2-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126863499
2-[[1-[(2-methylpyrimidin-5-yl)methyl]azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126929767
2-[[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126863543
2-[[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126863466
2-[[1-(2-oxo-1H-pyrazin-3-yl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126863740

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one?
The IUPAC name of 2-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one (CID 126863512) is 2-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one.
What is the SMILES notation for 2-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one?
The canonical SMILES for 2-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one is O=c1ccc(-c2ccncc2)nn1CC1CCN(Cc2ccc(F)c(F)c2)CC1.
What is the InChIKey of 2-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one?
The InChIKey is ZSMGCTDLSFNIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O/c23-19-2-1-17(13-20(19)24)14-27-11-7-16(8-12-27)15-28-22(29)4-3-21(26-28)18-5-9-25-10-6-18/h1-6,9-10,13,16H,7-8,11-12,14-15H2.
What are the key properties of 2-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one?
2-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one has a molecular weight of 396.44 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one is sourced from PubChem (CID 126863512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).