N-(5,6-dichloro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide

C17H8Cl2FN3O3 — CID 142490004

IUPACN-(5,6-dichloro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide
SMILESO=C(Nc1cnc(Cl)c(Cl)c1)c1c(-c2ccnc(F)c2)c2oc1cc2O
InChIInChI=1S/C17H8Cl2FN3O3/c18-9-4-8(6-22-16(9)19)23-17(25)14-11-5-10(24)15(26-11)13(14)7-1-2-21-12(20)3-7/h1-6,24H,(H,23,25)
InChIKeyJXYUHMMJGYMTJV-UHFFFAOYSA-N
MW392.17 g/mol
LogP4.73
Rot. Bonds3

About N-(5,6-dichloro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide

N-(5,6-dichloro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide (PubChem CID 142490004) has the molecular formula C17H8Cl2FN3O3 and a molecular weight of 392.17 g/mol. Its IUPAC name is N-(5,6-dichloro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide.

Molecular Properties

Compound NameN-(5,6-dichloro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide
PubChem CID142490004
Molecular FormulaC17H8Cl2FN3O3
Molecular Weight392.17 g/mol
Exact Mass390.99
IUPAC NameN-(5,6-dichloro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide
SMILESO=C(Nc1cnc(Cl)c(Cl)c1)c1c(-c2ccnc(F)c2)c2oc1cc2O
InChIInChI=1S/C17H8Cl2FN3O3/c18-9-4-8(6-22-16(9)19)23-17(25)14-11-5-10(24)15(26-11)13(14)7-1-2-21-12(20)3-7/h1-6,24H,(H,23,25)
InChIKeyJXYUHMMJGYMTJV-UHFFFAOYSA-N
XLogP4.73
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.17
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-(5,6-dichloro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide with MolForge

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Related Compounds

N-(5,6-dichloro-3-pyridinyl)-5,6-dihydroxy-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carboxamide
CID 142490036
N-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide
CID 142490089
5,6-dichloro-N-(3,5-dichloro-4-fluorophenyl)pyridine-3-carboxamide
CID 107573379
N-[3-chloro-4-(trifluoromethyl)phenyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide
CID 163936620
5-bromo-N-(5-bromo-6-chloro-3-pyridinyl)-2-fluorobenzamide
CID 113267905
N-(6-chloro-5-methyl-3-pyridinyl)-3-fluoropyridine-4-carboxamide
CID 103745275
N-(5-bromo-6-chloro-3-pyridinyl)-3,4-difluorobenzamide
CID 103816540
N-(6-chloro-5-fluoro-3-pyridinyl)-2-fluoropyridine-3-carboxamide
CID 177336273
N-(5-bromo-6-chloro-3-pyridinyl)-2,3,4-trifluorobenzamide
CID 104624666
N-(6-chloro-5-methyl-3-pyridinyl)-3-hydroxypyridine-2-carboxamide
CID 104954751
N-(6-chloro-5-methyl-3-pyridinyl)-6-fluoropyridine-3-carboxamide
CID 103745328
N-(6-chloro-5-methyl-3-pyridinyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 113366853

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dichloro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide?
The IUPAC name of N-(5,6-dichloro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide (CID 142490004) is N-(5,6-dichloro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide.
What is the SMILES notation for N-(5,6-dichloro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide?
The canonical SMILES for N-(5,6-dichloro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide is O=C(Nc1cnc(Cl)c(Cl)c1)c1c(-c2ccnc(F)c2)c2oc1cc2O.
What is the InChIKey of N-(5,6-dichloro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide?
The InChIKey is JXYUHMMJGYMTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Cl2FN3O3/c18-9-4-8(6-22-16(9)19)23-17(25)14-11-5-10(24)15(26-11)13(14)7-1-2-21-12(20)3-7/h1-6,24H,(H,23,25).
What are the key properties of N-(5,6-dichloro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide?
N-(5,6-dichloro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide has a molecular weight of 392.17 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dichloro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide is sourced from PubChem (CID 142490004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).