5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(methylcarbamoyl)phenyl]-2-oxo-1H-pyridine-3-carboxamide

C22H18Cl2FN3O4 — CID 71579879

IUPAC5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(methylcarbamoyl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
SMILESCNC(=O)c1ccc(NC(=O)c2cc(O[C@H](C)c3c(Cl)ccc(F)c3Cl)c[nH]c2=O)cc1
InChIInChI=1S/C22H18Cl2FN3O4/c1-11(18-16(23)7-8-17(25)19(18)24)32-14-9-15(21(30)27-10-14)22(31)28-13-5-3-12(4-6-13)20(29)26-2/h3-11H,1-2H3,(H,26,29)(H,27,30)(H,28,31)/t11-/m1/s1
InChIKeyAYNKSCFYYPSYSR-LLVKDONJSA-N
MW478.31 g/mol
LogP4.57
Rot. Bonds6

About 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(methylcarbamoyl)phenyl]-2-oxo-1H-pyridine-3-carboxamide

5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(methylcarbamoyl)phenyl]-2-oxo-1H-pyridine-3-carboxamide (PubChem CID 71579879) has the molecular formula C22H18Cl2FN3O4 and a molecular weight of 478.31 g/mol. Its IUPAC name is 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(methylcarbamoyl)phenyl]-2-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(methylcarbamoyl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
PubChem CID71579879
Molecular FormulaC22H18Cl2FN3O4
Molecular Weight478.31 g/mol
Exact Mass477.07
IUPAC Name5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(methylcarbamoyl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
SMILESCNC(=O)c1ccc(NC(=O)c2cc(O[C@H](C)c3c(Cl)ccc(F)c3Cl)c[nH]c2=O)cc1
InChIInChI=1S/C22H18Cl2FN3O4/c1-11(18-16(23)7-8-17(25)19(18)24)32-14-9-15(21(30)27-10-14)22(31)28-13-5-3-12(4-6-13)20(29)26-2/h3-11H,1-2H3,(H,26,29)(H,27,30)(H,28,31)/t11-/m1/s1
InChIKeyAYNKSCFYYPSYSR-LLVKDONJSA-N
XLogP4.57
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.31
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(methylcarbamoyl)phenyl]-2-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(methylcarbamoyl)phenyl]-2-oxo-1H-pyridine-3-carboxamide (CID 71579879) is 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(methylcarbamoyl)phenyl]-2-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(methylcarbamoyl)phenyl]-2-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(methylcarbamoyl)phenyl]-2-oxo-1H-pyridine-3-carboxamide is CNC(=O)c1ccc(NC(=O)c2cc(O[C@H](C)c3c(Cl)ccc(F)c3Cl)c[nH]c2=O)cc1.
What is the InChIKey of 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(methylcarbamoyl)phenyl]-2-oxo-1H-pyridine-3-carboxamide?
The InChIKey is AYNKSCFYYPSYSR-LLVKDONJSA-N. The full InChI is InChI=1S/C22H18Cl2FN3O4/c1-11(18-16(23)7-8-17(25)19(18)24)32-14-9-15(21(30)27-10-14)22(31)28-13-5-3-12(4-6-13)20(29)26-2/h3-11H,1-2H3,(H,26,29)(H,27,30)(H,28,31)/t11-/m1/s1.
What are the key properties of 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(methylcarbamoyl)phenyl]-2-oxo-1H-pyridine-3-carboxamide?
5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(methylcarbamoyl)phenyl]-2-oxo-1H-pyridine-3-carboxamide has a molecular weight of 478.31 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(methylcarbamoyl)phenyl]-2-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 71579879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).