methyl 4-[[3-bromo-1-[(3-fluorophenyl)methyl]-2-oxo-4-pyridinyl]amino]benzoate

C20H16BrFN2O3 — CID 22050988

IUPACmethyl 4-[[3-bromo-1-[(3-fluorophenyl)methyl]-2-oxo-4-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccn(Cc3cccc(F)c3)c(=O)c2Br)cc1
InChIInChI=1S/C20H16BrFN2O3/c1-27-20(26)14-5-7-16(8-6-14)23-17-9-10-24(19(25)18(17)21)12-13-3-2-4-15(22)11-13/h2-11,23H,12H2,1H3
InChIKeyLFYZFOPGUIUPOK-UHFFFAOYSA-N
MW431.26 g/mol
LogP4.33
Rot. Bonds5

About methyl 4-[[3-bromo-1-[(3-fluorophenyl)methyl]-2-oxo-4-pyridinyl]amino]benzoate

methyl 4-[[3-bromo-1-[(3-fluorophenyl)methyl]-2-oxo-4-pyridinyl]amino]benzoate (PubChem CID 22050988) has the molecular formula C20H16BrFN2O3 and a molecular weight of 431.26 g/mol. Its IUPAC name is methyl 4-[[3-bromo-1-[(3-fluorophenyl)methyl]-2-oxo-4-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-bromo-1-[(3-fluorophenyl)methyl]-2-oxo-4-pyridinyl]amino]benzoate
PubChem CID22050988
Molecular FormulaC20H16BrFN2O3
Molecular Weight431.26 g/mol
Exact Mass430.03
IUPAC Namemethyl 4-[[3-bromo-1-[(3-fluorophenyl)methyl]-2-oxo-4-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccn(Cc3cccc(F)c3)c(=O)c2Br)cc1
InChIInChI=1S/C20H16BrFN2O3/c1-27-20(26)14-5-7-16(8-6-14)23-17-9-10-24(19(25)18(17)21)12-13-3-2-4-15(22)11-13/h2-11,23H,12H2,1H3
InChIKeyLFYZFOPGUIUPOK-UHFFFAOYSA-N
XLogP4.33
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.26
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-bromo-1-[(3-fluorophenyl)methyl]-2-oxo-4-pyridinyl]amino]benzoate?
The IUPAC name of methyl 4-[[3-bromo-1-[(3-fluorophenyl)methyl]-2-oxo-4-pyridinyl]amino]benzoate (CID 22050988) is methyl 4-[[3-bromo-1-[(3-fluorophenyl)methyl]-2-oxo-4-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-bromo-1-[(3-fluorophenyl)methyl]-2-oxo-4-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-bromo-1-[(3-fluorophenyl)methyl]-2-oxo-4-pyridinyl]amino]benzoate is COC(=O)c1ccc(Nc2ccn(Cc3cccc(F)c3)c(=O)c2Br)cc1.
What is the InChIKey of methyl 4-[[3-bromo-1-[(3-fluorophenyl)methyl]-2-oxo-4-pyridinyl]amino]benzoate?
The InChIKey is LFYZFOPGUIUPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrFN2O3/c1-27-20(26)14-5-7-16(8-6-14)23-17-9-10-24(19(25)18(17)21)12-13-3-2-4-15(22)11-13/h2-11,23H,12H2,1H3.
What are the key properties of methyl 4-[[3-bromo-1-[(3-fluorophenyl)methyl]-2-oxo-4-pyridinyl]amino]benzoate?
methyl 4-[[3-bromo-1-[(3-fluorophenyl)methyl]-2-oxo-4-pyridinyl]amino]benzoate has a molecular weight of 431.26 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-bromo-1-[(3-fluorophenyl)methyl]-2-oxo-4-pyridinyl]amino]benzoate is sourced from PubChem (CID 22050988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).