N-[(5-bromo-2-fluorophenyl)methyl]-5-methylpyrazine-2-carboxamide

C13H11BrFN3O — CID 52572890

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-5-methylpyrazine-2-carboxamide
SMILESCc1cnc(C(=O)NCc2cc(Br)ccc2F)cn1
InChIInChI=1S/C13H11BrFN3O/c1-8-5-17-12(7-16-8)13(19)18-6-9-4-10(14)2-3-11(9)15/h2-5,7H,6H2,1H3,(H,18,19)
InChIKeyOXEPPNFNPFDXRK-UHFFFAOYSA-N
MW324.15 g/mol
LogP2.62
Rot. Bonds3

About N-[(5-bromo-2-fluorophenyl)methyl]-5-methylpyrazine-2-carboxamide

N-[(5-bromo-2-fluorophenyl)methyl]-5-methylpyrazine-2-carboxamide (PubChem CID 52572890) has the molecular formula C13H11BrFN3O and a molecular weight of 324.15 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-5-methylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-5-methylpyrazine-2-carboxamide
PubChem CID52572890
Molecular FormulaC13H11BrFN3O
Molecular Weight324.15 g/mol
Exact Mass323.01
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-5-methylpyrazine-2-carboxamide
SMILESCc1cnc(C(=O)NCc2cc(Br)ccc2F)cn1
InChIInChI=1S/C13H11BrFN3O/c1-8-5-17-12(7-16-8)13(19)18-6-9-4-10(14)2-3-11(9)15/h2-5,7H,6H2,1H3,(H,18,19)
InChIKeyOXEPPNFNPFDXRK-UHFFFAOYSA-N
XLogP2.62
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.15
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-5-methylpyrazine-2-carboxamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-5-methylpyrazine-2-carboxamide (CID 52572890) is N-[(5-bromo-2-fluorophenyl)methyl]-5-methylpyrazine-2-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-5-methylpyrazine-2-carboxamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-5-methylpyrazine-2-carboxamide is Cc1cnc(C(=O)NCc2cc(Br)ccc2F)cn1.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-5-methylpyrazine-2-carboxamide?
The InChIKey is OXEPPNFNPFDXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN3O/c1-8-5-17-12(7-16-8)13(19)18-6-9-4-10(14)2-3-11(9)15/h2-5,7H,6H2,1H3,(H,18,19).
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-5-methylpyrazine-2-carboxamide?
N-[(5-bromo-2-fluorophenyl)methyl]-5-methylpyrazine-2-carboxamide has a molecular weight of 324.15 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-5-methylpyrazine-2-carboxamide is sourced from PubChem (CID 52572890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).