2-amino-4-[4-(bromomethyl)-3-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C14H10BrFN2O5 — CID 169407793

IUPAC2-amino-4-[4-(bromomethyl)-3-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2ccc(CBr)c(F)c2)c1C(=O)O
InChIInChI=1S/C14H10BrFN2O5/c15-4-6-2-1-5(3-7(6)16)8-9(13(20)21)11(17)18-12(19)10(8)14(22)23/h1-3H,4H2,(H,20,21)(H,22,23)(H3,17,18,19)
InChIKeyGBAMPMCSWXIXTO-UHFFFAOYSA-N
MW385.15 g/mol
LogP2.05
Rot. Bonds4

About 2-amino-4-[4-(bromomethyl)-3-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

2-amino-4-[4-(bromomethyl)-3-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169407793) has the molecular formula C14H10BrFN2O5 and a molecular weight of 385.15 g/mol. Its IUPAC name is 2-amino-4-[4-(bromomethyl)-3-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-[4-(bromomethyl)-3-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169407793
Molecular FormulaC14H10BrFN2O5
Molecular Weight385.15 g/mol
Exact Mass383.98
IUPAC Name2-amino-4-[4-(bromomethyl)-3-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2ccc(CBr)c(F)c2)c1C(=O)O
InChIInChI=1S/C14H10BrFN2O5/c15-4-6-2-1-5(3-7(6)16)8-9(13(20)21)11(17)18-12(19)10(8)14(22)23/h1-3H,4H2,(H,20,21)(H,22,23)(H3,17,18,19)
InChIKeyGBAMPMCSWXIXTO-UHFFFAOYSA-N
XLogP2.05
TPSA133.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.15
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405597
2-amino-4-[3-fluoro-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405231
2-amino-4-(4-bromophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169404956
2-amino-4-[3-fluoro-4-[(2-fluorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405701
2-amino-4-[5-(bromomethyl)-2-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407796
2-amino-4-(3-chloro-5-fluoro-4-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407946
2-amino-4-(3,5-difluoro-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406273
2-amino-4-(3-bromo-4-carboxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407841
2-amino-4-(3-bromo-5-fluoro-4-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407439
2-amino-4-(3,5-dihydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405328
2-amino-4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406601
2-amino-4-(4-fluoro-3-pentoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405481

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(bromomethyl)-3-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-[4-(bromomethyl)-3-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169407793) is 2-amino-4-[4-(bromomethyl)-3-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-[4-(bromomethyl)-3-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-[4-(bromomethyl)-3-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is Nc1[nH]c(=O)c(C(=O)O)c(-c2ccc(CBr)c(F)c2)c1C(=O)O.
What is the InChIKey of 2-amino-4-[4-(bromomethyl)-3-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is GBAMPMCSWXIXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2O5/c15-4-6-2-1-5(3-7(6)16)8-9(13(20)21)11(17)18-12(19)10(8)14(22)23/h1-3H,4H2,(H,20,21)(H,22,23)(H3,17,18,19).
What are the key properties of 2-amino-4-[4-(bromomethyl)-3-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-[4-(bromomethyl)-3-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 385.15 g/mol, XLogP of 2.05, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-(bromomethyl)-3-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169407793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).