4-[(4-bromo-2-fluorophenyl)methyl]-5-fluoro-1-(2-morpholin-4-ylethyl)-6-oxopyridine-3-carboxylic acid

C19H19BrF2N2O4 — CID 58360708

IUPAC4-[(4-bromo-2-fluorophenyl)methyl]-5-fluoro-1-(2-morpholin-4-ylethyl)-6-oxopyridine-3-carboxylic acid
SMILESO=C(O)c1cn(CCN2CCOCC2)c(=O)c(F)c1Cc1ccc(Br)cc1F
InChIInChI=1S/C19H19BrF2N2O4/c20-13-2-1-12(16(21)10-13)9-14-15(19(26)27)11-24(18(25)17(14)22)4-3-23-5-7-28-8-6-23/h1-2,10-11H,3-9H2,(H,26,27)
InChIKeyQTBJZOSDKCMDTI-UHFFFAOYSA-N
MW457.27 g/mol
LogP2.51
Rot. Bonds6

About 4-[(4-bromo-2-fluorophenyl)methyl]-5-fluoro-1-(2-morpholin-4-ylethyl)-6-oxopyridine-3-carboxylic acid

4-[(4-bromo-2-fluorophenyl)methyl]-5-fluoro-1-(2-morpholin-4-ylethyl)-6-oxopyridine-3-carboxylic acid (PubChem CID 58360708) has the molecular formula C19H19BrF2N2O4 and a molecular weight of 457.27 g/mol. Its IUPAC name is 4-[(4-bromo-2-fluorophenyl)methyl]-5-fluoro-1-(2-morpholin-4-ylethyl)-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4-bromo-2-fluorophenyl)methyl]-5-fluoro-1-(2-morpholin-4-ylethyl)-6-oxopyridine-3-carboxylic acid
PubChem CID58360708
Molecular FormulaC19H19BrF2N2O4
Molecular Weight457.27 g/mol
Exact Mass456.05
IUPAC Name4-[(4-bromo-2-fluorophenyl)methyl]-5-fluoro-1-(2-morpholin-4-ylethyl)-6-oxopyridine-3-carboxylic acid
SMILESO=C(O)c1cn(CCN2CCOCC2)c(=O)c(F)c1Cc1ccc(Br)cc1F
InChIInChI=1S/C19H19BrF2N2O4/c20-13-2-1-12(16(21)10-13)9-14-15(19(26)27)11-24(18(25)17(14)22)4-3-23-5-7-28-8-6-23/h1-2,10-11H,3-9H2,(H,26,27)
InChIKeyQTBJZOSDKCMDTI-UHFFFAOYSA-N
XLogP2.51
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.27
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(4-bromo-2-fluorophenyl)methyl]-5-fluoro-1-(2-morpholin-4-ylethyl)-6-oxopyridine-3-carboxylic acid with MolForge

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Related Compounds

4-[(4-bromo-2-fluorophenyl)methyl]-1-(2-cyclopropylethyl)-5-fluoro-6-oxopyridine-3-carboxylic acid
CID 58360803
4-[(4-bromo-2-fluorophenyl)methyl]-1-(2-cyclopropylethyl)-5-fluoro-6-oxopyridine-3-carboxamide
CID 58360840
4-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid
CID 58259958
4-[(4-bromo-2-fluorophenyl)methyl]-5-[2-(cyclopropylmethoxy)acetyl]-3-fluoro-1-(2-hydroxyethyl)pyridin-2-one
CID 58360738
4-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-fluoro-5-(2-methoxyacetyl)pyridin-2-one
CID 58360770
2-bromo-3-fluoro-4-(2-morpholin-4-ylethylamino)benzoic acid
CID 107539944
2-(4-bromo-2-fluorophenoxy)-N-(2-morpholin-4-ylethyl)acetamide
CID 51159372
methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate
CID 58360839
3-[(4-bromo-2-fluorophenyl)methylamino]-1-morpholin-4-ylpropan-1-one
CID 115585099
4-[3-(5-bromo-2-fluorophenyl)propyl]morpholine
CID 170869222
4-[(4-bromo-2-fluorophenyl)methyl]-3-fluoro-5-(2-propoxyacetyl)-1-(pyrazin-2-ylmethyl)pyridin-2-one
CID 58360852
2-bromo-3-fluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid
CID 107539960

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-fluorophenyl)methyl]-5-fluoro-1-(2-morpholin-4-ylethyl)-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 4-[(4-bromo-2-fluorophenyl)methyl]-5-fluoro-1-(2-morpholin-4-ylethyl)-6-oxopyridine-3-carboxylic acid (CID 58360708) is 4-[(4-bromo-2-fluorophenyl)methyl]-5-fluoro-1-(2-morpholin-4-ylethyl)-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 4-[(4-bromo-2-fluorophenyl)methyl]-5-fluoro-1-(2-morpholin-4-ylethyl)-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 4-[(4-bromo-2-fluorophenyl)methyl]-5-fluoro-1-(2-morpholin-4-ylethyl)-6-oxopyridine-3-carboxylic acid is O=C(O)c1cn(CCN2CCOCC2)c(=O)c(F)c1Cc1ccc(Br)cc1F.
What is the InChIKey of 4-[(4-bromo-2-fluorophenyl)methyl]-5-fluoro-1-(2-morpholin-4-ylethyl)-6-oxopyridine-3-carboxylic acid?
The InChIKey is QTBJZOSDKCMDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrF2N2O4/c20-13-2-1-12(16(21)10-13)9-14-15(19(26)27)11-24(18(25)17(14)22)4-3-23-5-7-28-8-6-23/h1-2,10-11H,3-9H2,(H,26,27).
What are the key properties of 4-[(4-bromo-2-fluorophenyl)methyl]-5-fluoro-1-(2-morpholin-4-ylethyl)-6-oxopyridine-3-carboxylic acid?
4-[(4-bromo-2-fluorophenyl)methyl]-5-fluoro-1-(2-morpholin-4-ylethyl)-6-oxopyridine-3-carboxylic acid has a molecular weight of 457.27 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-fluorophenyl)methyl]-5-fluoro-1-(2-morpholin-4-ylethyl)-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 58360708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).