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

C22H17Cl2F2N3O4 — CID 71579880

IUPAC5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[3-fluoro-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)cc1F
InChIInChI=1S/C22H17Cl2F2N3O4/c1-10(18-15(23)5-6-16(25)19(18)24)33-12-8-14(21(31)28-9-12)22(32)29-11-3-4-13(17(26)7-11)20(30)27-2/h3-10H,1-2H3,(H,27,30)(H,28,31)(H,29,32)/t10-/m1/s1
InChIKeyVAYGNSRWLDCVEQ-SNVBAGLBSA-N
MW496.30 g/mol
LogP4.71
Rot. Bonds6

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

5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-oxo-1H-pyridine-3-carboxamide (PubChem CID 71579880) has the molecular formula C22H17Cl2F2N3O4 and a molecular weight of 496.30 g/mol. Its IUPAC name is 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
PubChem CID71579880
Molecular FormulaC22H17Cl2F2N3O4
Molecular Weight496.30 g/mol
Exact Mass495.06
IUPAC Name5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[3-fluoro-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)cc1F
InChIInChI=1S/C22H17Cl2F2N3O4/c1-10(18-15(23)5-6-16(25)19(18)24)33-12-8-14(21(31)28-9-12)22(32)29-11-3-4-13(17(26)7-11)20(30)27-2/h3-10H,1-2H3,(H,27,30)(H,28,31)(H,29,32)/t10-/m1/s1
InChIKeyVAYGNSRWLDCVEQ-SNVBAGLBSA-N
XLogP4.71
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.30
LogP ≤ 54.71
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-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-oxo-1H-pyridine-3-carboxamide (CID 71579880) is 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[3-fluoro-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-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[3-fluoro-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)cc1F.
What is the InChIKey of 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-oxo-1H-pyridine-3-carboxamide?
The InChIKey is VAYGNSRWLDCVEQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C22H17Cl2F2N3O4/c1-10(18-15(23)5-6-16(25)19(18)24)33-12-8-14(21(31)28-9-12)22(32)29-11-3-4-13(17(26)7-11)20(30)27-2/h3-10H,1-2H3,(H,27,30)(H,28,31)(H,29,32)/t10-/m1/s1.
What are the key properties of 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-oxo-1H-pyridine-3-carboxamide?
5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-oxo-1H-pyridine-3-carboxamide has a molecular weight of 496.30 g/mol, XLogP of 4.71, 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-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 71579880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).