8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide

C16H14BrClN8O — CID 169122139

IUPAC8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide
SMILESCN1CCN(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)c2cncc(Br)c21
InChIInChI=1S/C16H14BrClN8O/c1-24-4-5-25(13-9-19-8-11(17)14(13)24)16(27)23-10-6-12(18)15(20-7-10)26-21-2-3-22-26/h2-3,6-9H,4-5H2,1H3,(H,23,27)
InChIKeyGIOVWFRIKRJRBI-UHFFFAOYSA-N
MW449.70 g/mol
LogP2.96
Rot. Bonds2

About 8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide

8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide (PubChem CID 169122139) has the molecular formula C16H14BrClN8O and a molecular weight of 449.70 g/mol. Its IUPAC name is 8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide.

Molecular Properties

Compound Name8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide
PubChem CID169122139
Molecular FormulaC16H14BrClN8O
Molecular Weight449.70 g/mol
Exact Mass448.02
IUPAC Name8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide
SMILESCN1CCN(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)c2cncc(Br)c21
InChIInChI=1S/C16H14BrClN8O/c1-24-4-5-25(13-9-19-8-11(17)14(13)24)16(27)23-10-6-12(18)15(20-7-10)26-21-2-3-22-26/h2-3,6-9H,4-5H2,1H3,(H,23,27)
InChIKeyGIOVWFRIKRJRBI-UHFFFAOYSA-N
XLogP2.96
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.70
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide?
The IUPAC name of 8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide (CID 169122139) is 8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide.
What is the SMILES notation for 8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide?
The canonical SMILES for 8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide is CN1CCN(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)c2cncc(Br)c21.
What is the InChIKey of 8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide?
The InChIKey is GIOVWFRIKRJRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN8O/c1-24-4-5-25(13-9-19-8-11(17)14(13)24)16(27)23-10-6-12(18)15(20-7-10)26-21-2-3-22-26/h2-3,6-9H,4-5H2,1H3,(H,23,27).
What are the key properties of 8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide?
8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide has a molecular weight of 449.70 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide is sourced from PubChem (CID 169122139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).