methyl 5-[(2-chloro-5-fluorobenzoyl)amino]pyrazine-2-carboxylate

C13H9ClFN3O3 — CID 137374116

IUPACmethyl 5-[(2-chloro-5-fluorobenzoyl)amino]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(NC(=O)c2cc(F)ccc2Cl)cn1
InChIInChI=1S/C13H9ClFN3O3/c1-21-13(20)10-5-17-11(6-16-10)18-12(19)8-4-7(15)2-3-9(8)14/h2-6H,1H3,(H,17,18,19)
InChIKeyXMLKTKWYBPVAGG-UHFFFAOYSA-N
MW309.68 g/mol
LogP2.31
Rot. Bonds3

About methyl 5-[(2-chloro-5-fluorobenzoyl)amino]pyrazine-2-carboxylate

methyl 5-[(2-chloro-5-fluorobenzoyl)amino]pyrazine-2-carboxylate (PubChem CID 137374116) has the molecular formula C13H9ClFN3O3 and a molecular weight of 309.68 g/mol. Its IUPAC name is methyl 5-[(2-chloro-5-fluorobenzoyl)amino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-chloro-5-fluorobenzoyl)amino]pyrazine-2-carboxylate
PubChem CID137374116
Molecular FormulaC13H9ClFN3O3
Molecular Weight309.68 g/mol
Exact Mass309.03
IUPAC Namemethyl 5-[(2-chloro-5-fluorobenzoyl)amino]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(NC(=O)c2cc(F)ccc2Cl)cn1
InChIInChI=1S/C13H9ClFN3O3/c1-21-13(20)10-5-17-11(6-16-10)18-12(19)8-4-7(15)2-3-9(8)14/h2-6H,1H3,(H,17,18,19)
InChIKeyXMLKTKWYBPVAGG-UHFFFAOYSA-N
XLogP2.31
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.68
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-chloro-5-fluorobenzoyl)amino]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[(2-chloro-5-fluorobenzoyl)amino]pyrazine-2-carboxylate (CID 137374116) is methyl 5-[(2-chloro-5-fluorobenzoyl)amino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[(2-chloro-5-fluorobenzoyl)amino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[(2-chloro-5-fluorobenzoyl)amino]pyrazine-2-carboxylate is COC(=O)c1cnc(NC(=O)c2cc(F)ccc2Cl)cn1.
What is the InChIKey of methyl 5-[(2-chloro-5-fluorobenzoyl)amino]pyrazine-2-carboxylate?
The InChIKey is XMLKTKWYBPVAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN3O3/c1-21-13(20)10-5-17-11(6-16-10)18-12(19)8-4-7(15)2-3-9(8)14/h2-6H,1H3,(H,17,18,19).
What are the key properties of methyl 5-[(2-chloro-5-fluorobenzoyl)amino]pyrazine-2-carboxylate?
methyl 5-[(2-chloro-5-fluorobenzoyl)amino]pyrazine-2-carboxylate has a molecular weight of 309.68 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-chloro-5-fluorobenzoyl)amino]pyrazine-2-carboxylate is sourced from PubChem (CID 137374116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).