N-[3,5-dichloro-4-[6-chloro-5-[2-(oxan-2-yloxy)propan-2-yl]pyridazin-3-yl]oxyphenyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide

C21H20Cl3N5O6 — CID 146402651

IUPACN-[3,5-dichloro-4-[6-chloro-5-[2-(oxan-2-yloxy)propan-2-yl]pyridazin-3-yl]oxyphenyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide
SMILESCC(C)(OC1CCCCO1)c1cc(Oc2c(Cl)cc(NC(=O)c3noc(=O)[nH]3)cc2Cl)nnc1Cl
InChIInChI=1S/C21H20Cl3N5O6/c1-21(2,34-15-5-3-4-6-32-15)11-9-14(27-28-17(11)24)33-16-12(22)7-10(8-13(16)23)25-19(30)18-26-20(31)35-29-18/h7-9,15H,3-6H2,1-2H3,(H,25,30)(H,26,29,31)
InChIKeyORYOHSBPWPQNQA-UHFFFAOYSA-N
MW544.78 g/mol
LogP4.94
Rot. Bonds7

About N-[3,5-dichloro-4-[6-chloro-5-[2-(oxan-2-yloxy)propan-2-yl]pyridazin-3-yl]oxyphenyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide

N-[3,5-dichloro-4-[6-chloro-5-[2-(oxan-2-yloxy)propan-2-yl]pyridazin-3-yl]oxyphenyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide (PubChem CID 146402651) has the molecular formula C21H20Cl3N5O6 and a molecular weight of 544.78 g/mol. Its IUPAC name is N-[3,5-dichloro-4-[6-chloro-5-[2-(oxan-2-yloxy)propan-2-yl]pyridazin-3-yl]oxyphenyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[3,5-dichloro-4-[6-chloro-5-[2-(oxan-2-yloxy)propan-2-yl]pyridazin-3-yl]oxyphenyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide
PubChem CID146402651
Molecular FormulaC21H20Cl3N5O6
Molecular Weight544.78 g/mol
Exact Mass543.05
IUPAC NameN-[3,5-dichloro-4-[6-chloro-5-[2-(oxan-2-yloxy)propan-2-yl]pyridazin-3-yl]oxyphenyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide
SMILESCC(C)(OC1CCCCO1)c1cc(Oc2c(Cl)cc(NC(=O)c3noc(=O)[nH]3)cc2Cl)nnc1Cl
InChIInChI=1S/C21H20Cl3N5O6/c1-21(2,34-15-5-3-4-6-32-15)11-9-14(27-28-17(11)24)33-16-12(22)7-10(8-13(16)23)25-19(30)18-26-20(31)35-29-18/h7-9,15H,3-6H2,1-2H3,(H,25,30)(H,26,29,31)
InChIKeyORYOHSBPWPQNQA-UHFFFAOYSA-N
XLogP4.94
TPSA141.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.78
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3,5-dichloro-4-[6-chloro-5-[2-(oxan-2-yloxy)propan-2-yl]pyridazin-3-yl]oxyphenyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-dichloro-4-[6-chloro-5-[2-(oxan-2-yloxy)propan-2-yl]pyridazin-3-yl]oxyphenyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of N-[3,5-dichloro-4-[6-chloro-5-[2-(oxan-2-yloxy)propan-2-yl]pyridazin-3-yl]oxyphenyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide (CID 146402651) is N-[3,5-dichloro-4-[6-chloro-5-[2-(oxan-2-yloxy)propan-2-yl]pyridazin-3-yl]oxyphenyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[3,5-dichloro-4-[6-chloro-5-[2-(oxan-2-yloxy)propan-2-yl]pyridazin-3-yl]oxyphenyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for N-[3,5-dichloro-4-[6-chloro-5-[2-(oxan-2-yloxy)propan-2-yl]pyridazin-3-yl]oxyphenyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide is CC(C)(OC1CCCCO1)c1cc(Oc2c(Cl)cc(NC(=O)c3noc(=O)[nH]3)cc2Cl)nnc1Cl.
What is the InChIKey of N-[3,5-dichloro-4-[6-chloro-5-[2-(oxan-2-yloxy)propan-2-yl]pyridazin-3-yl]oxyphenyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is ORYOHSBPWPQNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl3N5O6/c1-21(2,34-15-5-3-4-6-32-15)11-9-14(27-28-17(11)24)33-16-12(22)7-10(8-13(16)23)25-19(30)18-26-20(31)35-29-18/h7-9,15H,3-6H2,1-2H3,(H,25,30)(H,26,29,31).
What are the key properties of N-[3,5-dichloro-4-[6-chloro-5-[2-(oxan-2-yloxy)propan-2-yl]pyridazin-3-yl]oxyphenyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide?
N-[3,5-dichloro-4-[6-chloro-5-[2-(oxan-2-yloxy)propan-2-yl]pyridazin-3-yl]oxyphenyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 544.78 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dichloro-4-[6-chloro-5-[2-(oxan-2-yloxy)propan-2-yl]pyridazin-3-yl]oxyphenyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 146402651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).