1-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-6-oxopyridine-3-carboxylic acid

C15H12ClFN2O4 — CID 71307984

IUPAC1-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-6-oxopyridine-3-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)ccc1=O)NCc1ccc(F)cc1Cl
InChIInChI=1S/C15H12ClFN2O4/c16-12-5-11(17)3-1-9(12)6-18-13(20)8-19-7-10(15(22)23)2-4-14(19)21/h1-5,7H,6,8H2,(H,18,20)(H,22,23)
InChIKeyYULSVNMQXICJBJ-UHFFFAOYSA-N
MW338.72 g/mol
LogP1.66
Rot. Bonds5

About 1-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-6-oxopyridine-3-carboxylic acid

1-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-6-oxopyridine-3-carboxylic acid (PubChem CID 71307984) has the molecular formula C15H12ClFN2O4 and a molecular weight of 338.72 g/mol. Its IUPAC name is 1-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-6-oxopyridine-3-carboxylic acid
PubChem CID71307984
Molecular FormulaC15H12ClFN2O4
Molecular Weight338.72 g/mol
Exact Mass338.05
IUPAC Name1-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-6-oxopyridine-3-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)ccc1=O)NCc1ccc(F)cc1Cl
InChIInChI=1S/C15H12ClFN2O4/c16-12-5-11(17)3-1-9(12)6-18-13(20)8-19-7-10(15(22)23)2-4-14(19)21/h1-5,7H,6,8H2,(H,18,20)(H,22,23)
InChIKeyYULSVNMQXICJBJ-UHFFFAOYSA-N
XLogP1.66
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.72
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-6-oxopyridine-3-carboxylic acid (CID 71307984) is 1-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-6-oxopyridine-3-carboxylic acid is O=C(Cn1cc(C(=O)O)ccc1=O)NCc1ccc(F)cc1Cl.
What is the InChIKey of 1-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-6-oxopyridine-3-carboxylic acid?
The InChIKey is YULSVNMQXICJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O4/c16-12-5-11(17)3-1-9(12)6-18-13(20)8-19-7-10(15(22)23)2-4-14(19)21/h1-5,7H,6,8H2,(H,18,20)(H,22,23).
What are the key properties of 1-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-6-oxopyridine-3-carboxylic acid?
1-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-6-oxopyridine-3-carboxylic acid has a molecular weight of 338.72 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 71307984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).