2-[[1-(3,4-difluorobenzoyl)piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one

C23H20F3N3O2 — CID 16669540

IUPAC2-[[1-(3,4-difluorobenzoyl)piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one
SMILESO=C(c1ccc(F)c(F)c1)N1CCC(Cn2nc(-c3ccc(F)cc3)ccc2=O)CC1
InChIInChI=1S/C23H20F3N3O2/c24-18-4-1-16(2-5-18)21-7-8-22(30)29(27-21)14-15-9-11-28(12-10-15)23(31)17-3-6-19(25)20(26)13-17/h1-8,13,15H,9-12,14H2
InChIKeyDHDKURSRHQFBLF-UHFFFAOYSA-N
MW427.43 g/mol
LogP3.88
Rot. Bonds4

About 2-[[1-(3,4-difluorobenzoyl)piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one

2-[[1-(3,4-difluorobenzoyl)piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one (PubChem CID 16669540) has the molecular formula C23H20F3N3O2 and a molecular weight of 427.43 g/mol. Its IUPAC name is 2-[[1-(3,4-difluorobenzoyl)piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(3,4-difluorobenzoyl)piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one
PubChem CID16669540
Molecular FormulaC23H20F3N3O2
Molecular Weight427.43 g/mol
Exact Mass427.15
IUPAC Name2-[[1-(3,4-difluorobenzoyl)piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one
SMILESO=C(c1ccc(F)c(F)c1)N1CCC(Cn2nc(-c3ccc(F)cc3)ccc2=O)CC1
InChIInChI=1S/C23H20F3N3O2/c24-18-4-1-16(2-5-18)21-7-8-22(30)29(27-21)14-15-9-11-28(12-10-15)23(31)17-3-6-19(25)20(26)13-17/h1-8,13,15H,9-12,14H2
InChIKeyDHDKURSRHQFBLF-UHFFFAOYSA-N
XLogP3.88
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Olaparib
CID 23725625
Azd-2461
CID 44199317
4-((4-Fluoro-3-(piperazine-1-carbonyl)phenyl)methyl)-1,2-dihydrophthalazin-1-one
CID 11726399
(3,5-diphenyl-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone
CID 2841175
4-({4-Fluoro-3-[(4-methylpiperazin-1-yl)carbonyl]phenyl}methyl)-1,2-dihydrophthalazin-1-one
CID 25133631
4-({4-Fluoro-3-[(4-propanoylpiperazin-1-yl)carbonyl]phenyl}methyl)-1,2-dihydrophthalazin-1-one
CID 25133976
Talastine
CID 65624
4-({3-[(4-Methylpiperazin-1-yl)carbonyl]phenyl}methyl)-1,2-dihydrophthalazin-1-one
CID 25133630
(4-Benzylpiperidin-1-yl)(2-fluorophenyl)methanone
CID 667749
4-({3-[(4-Ethylpiperazin-1-yl)carbonyl]-4-fluorophenyl}methyl)-1,2-dihydrophthalazin-1-one
CID 25133632
4-({4-Fluoro-3-[(4-propylpiperazin-1-yl)carbonyl]phenyl}methyl)-1,2-dihydrophthalazin-1-one
CID 25133633
4-[(3-{[4-(Cyclopropylmethyl)piperazin-1-yl]carbonyl}-4-fluorophenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25133974

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,4-difluorobenzoyl)piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one?
The IUPAC name of 2-[[1-(3,4-difluorobenzoyl)piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one (CID 16669540) is 2-[[1-(3,4-difluorobenzoyl)piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one.
What is the SMILES notation for 2-[[1-(3,4-difluorobenzoyl)piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one?
The canonical SMILES for 2-[[1-(3,4-difluorobenzoyl)piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one is O=C(c1ccc(F)c(F)c1)N1CCC(Cn2nc(-c3ccc(F)cc3)ccc2=O)CC1.
What is the InChIKey of 2-[[1-(3,4-difluorobenzoyl)piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one?
The InChIKey is DHDKURSRHQFBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O2/c24-18-4-1-16(2-5-18)21-7-8-22(30)29(27-21)14-15-9-11-28(12-10-15)23(31)17-3-6-19(25)20(26)13-17/h1-8,13,15H,9-12,14H2.
What are the key properties of 2-[[1-(3,4-difluorobenzoyl)piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one?
2-[[1-(3,4-difluorobenzoyl)piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one has a molecular weight of 427.43 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,4-difluorobenzoyl)piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one is sourced from PubChem (CID 16669540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).