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

C20H20BrClN8O2 — CID 169122205

IUPAC8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(oxan-4-yl)-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)N1CCN(C2CCOCC2)c2c(Br)cncc21
InChIInChI=1S/C20H20BrClN8O2/c21-15-11-23-12-17-18(15)28(14-1-7-32-8-2-14)5-6-29(17)20(31)27-13-9-16(22)19(24-10-13)30-25-3-4-26-30/h3-4,9-12,14H,1-2,5-8H2,(H,27,31)
InChIKeyRYXSEADMDGVEEL-UHFFFAOYSA-N
MW519.79 g/mol
LogP3.51
Rot. Bonds3

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

8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(oxan-4-yl)-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide (PubChem CID 169122205) has the molecular formula C20H20BrClN8O2 and a molecular weight of 519.79 g/mol. Its IUPAC name is 8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(oxan-4-yl)-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide.

Molecular Properties

Compound Name8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(oxan-4-yl)-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide
PubChem CID169122205
Molecular FormulaC20H20BrClN8O2
Molecular Weight519.79 g/mol
Exact Mass518.06
IUPAC Name8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(oxan-4-yl)-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)N1CCN(C2CCOCC2)c2c(Br)cncc21
InChIInChI=1S/C20H20BrClN8O2/c21-15-11-23-12-17-18(15)28(14-1-7-32-8-2-14)5-6-29(17)20(31)27-13-9-16(22)19(24-10-13)30-25-3-4-26-30/h3-4,9-12,14H,1-2,5-8H2,(H,27,31)
InChIKeyRYXSEADMDGVEEL-UHFFFAOYSA-N
XLogP3.51
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.79
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(oxan-4-yl)-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-(oxan-4-yl)-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide (CID 169122205) is 8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(oxan-4-yl)-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-(oxan-4-yl)-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-(oxan-4-yl)-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide is O=C(Nc1cnc(-n2nccn2)c(Cl)c1)N1CCN(C2CCOCC2)c2c(Br)cncc21.
What is the InChIKey of 8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(oxan-4-yl)-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide?
The InChIKey is RYXSEADMDGVEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrClN8O2/c21-15-11-23-12-17-18(15)28(14-1-7-32-8-2-14)5-6-29(17)20(31)27-13-9-16(22)19(24-10-13)30-25-3-4-26-30/h3-4,9-12,14H,1-2,5-8H2,(H,27,31).
What are the key properties of 8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(oxan-4-yl)-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide?
8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(oxan-4-yl)-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide has a molecular weight of 519.79 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(oxan-4-yl)-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide is sourced from PubChem (CID 169122205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).