2-[[3-[5-(butylamino)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-6-(3,5-difluorophenyl)pyridazin-3-one;ethane

C27H33F2N5O2 — CID 143623684

IUPAC2-[[3-[5-(butylamino)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-6-(3,5-difluorophenyl)pyridazin-3-one;ethane
SMILESCC.CC.CCCCNc1nc(-c2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)no1
InChIInChI=1S/C23H21F2N5O2.2C2H6/c1-2-3-9-26-23-27-22(29-32-23)16-6-4-5-15(10-16)14-30-21(31)8-7-20(28-30)17-11-18(24)13-19(25)12-17;2*1-2/h4-8,10-13H,2-3,9,14H2,1H3,(H,26,27,29);2*1-2H3
InChIKeyXIHHKSXUFYEAGI-UHFFFAOYSA-N
MW497.59 g/mol
LogP6.55
Rot. Bonds8

About 2-[[3-[5-(butylamino)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-6-(3,5-difluorophenyl)pyridazin-3-one;ethane

2-[[3-[5-(butylamino)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-6-(3,5-difluorophenyl)pyridazin-3-one;ethane (PubChem CID 143623684) has the molecular formula C27H33F2N5O2 and a molecular weight of 497.59 g/mol. Its IUPAC name is 2-[[3-[5-(butylamino)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-6-(3,5-difluorophenyl)pyridazin-3-one;ethane.

Molecular Properties

Compound Name2-[[3-[5-(butylamino)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-6-(3,5-difluorophenyl)pyridazin-3-one;ethane
PubChem CID143623684
Molecular FormulaC27H33F2N5O2
Molecular Weight497.59 g/mol
Exact Mass497.26
IUPAC Name2-[[3-[5-(butylamino)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-6-(3,5-difluorophenyl)pyridazin-3-one;ethane
SMILESCC.CC.CCCCNc1nc(-c2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)no1
InChIInChI=1S/C23H21F2N5O2.2C2H6/c1-2-3-9-26-23-27-22(29-32-23)16-6-4-5-15(10-16)14-30-21(31)8-7-20(28-30)17-11-18(24)13-19(25)12-17;2*1-2/h4-8,10-13H,2-3,9,14H2,1H3,(H,26,27,29);2*1-2H3
InChIKeyXIHHKSXUFYEAGI-UHFFFAOYSA-N
XLogP6.55
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.59
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(3,5-difluorophenyl)-2-[[3-[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyridazin-3-one
CID 24830121
6-(4-fluorophenyl)-2-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]pyridazin-3-one
CID 24829949
6-(3,5-difluorophenyl)-2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]pyridazin-3-one
CID 24830125
2-[(3-aminophenyl)methyl]-6-(3,5-difluorophenyl)pyridazin-3-one;ethane
CID 143480951
6-(3,5-difluorophenyl)-2-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]pyridazin-3-one
CID 59534559
ethyl 2-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxylate
CID 25173290
[(Z)-[amino-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]methylidene]amino] N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidate;6-(3,5-difluorophenyl)-2-[[3-[5-[3-(dimethylamino)propylamino]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyridazin-3-one;6-(3,5-difluorophenyl)-2-[[3-[5-(ethylamino)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyridazin-3-one;3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide;3-(2-ethyliminoethylideneamino)-N,N-dimethylpropan-1-amine;oxolane
CID 172972230
6-(3,5-difluorophenyl)-2-[[3-(1H-pyrrol-2-yl)phenyl]methyl]pyridazin-3-one
CID 141268505
tert-butyl 4-[[3-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]-methylamino]piperidine-1-carboxylate;ethane;(E)-2-fluorobut-2-ene
CID 143623715
6-(3,5-difluorophenyl)-2-[[3-(4H-triazol-5-yl)phenyl]methyl]pyridazin-3-one
CID 159657919
5-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3H-1,3,4-oxadiazol-2-one
CID 24830281
[amino-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]methylidene]azanium
CID 59484841

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[5-(butylamino)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-6-(3,5-difluorophenyl)pyridazin-3-one;ethane?
The IUPAC name of 2-[[3-[5-(butylamino)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-6-(3,5-difluorophenyl)pyridazin-3-one;ethane (CID 143623684) is 2-[[3-[5-(butylamino)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-6-(3,5-difluorophenyl)pyridazin-3-one;ethane.
What is the SMILES notation for 2-[[3-[5-(butylamino)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-6-(3,5-difluorophenyl)pyridazin-3-one;ethane?
The canonical SMILES for 2-[[3-[5-(butylamino)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-6-(3,5-difluorophenyl)pyridazin-3-one;ethane is CC.CC.CCCCNc1nc(-c2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)no1.
What is the InChIKey of 2-[[3-[5-(butylamino)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-6-(3,5-difluorophenyl)pyridazin-3-one;ethane?
The InChIKey is XIHHKSXUFYEAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O2.2C2H6/c1-2-3-9-26-23-27-22(29-32-23)16-6-4-5-15(10-16)14-30-21(31)8-7-20(28-30)17-11-18(24)13-19(25)12-17;2*1-2/h4-8,10-13H,2-3,9,14H2,1H3,(H,26,27,29);2*1-2H3.
What are the key properties of 2-[[3-[5-(butylamino)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-6-(3,5-difluorophenyl)pyridazin-3-one;ethane?
2-[[3-[5-(butylamino)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-6-(3,5-difluorophenyl)pyridazin-3-one;ethane has a molecular weight of 497.59 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[5-(butylamino)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-6-(3,5-difluorophenyl)pyridazin-3-one;ethane is sourced from PubChem (CID 143623684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).