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

C19H22BrClN8O — CID 169122220

IUPAC8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide;propane
SMILESCCC.CN1CCN(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)c2cncc(Br)c21
InChIInChI=1S/C16H14BrClN8O.C3H8/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;1-3-2/h2-3,6-9H,4-5H2,1H3,(H,23,27);3H2,1-2H3
InChIKeyNEFAGQAWDMIGDD-UHFFFAOYSA-N
MW493.80 g/mol
LogP4.38
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;propane

8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide;propane (PubChem CID 169122220) has the molecular formula C19H22BrClN8O and a molecular weight of 493.80 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;propane.

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;propane
PubChem CID169122220
Molecular FormulaC19H22BrClN8O
Molecular Weight493.80 g/mol
Exact Mass492.08
IUPAC Name8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide;propane
SMILESCCC.CN1CCN(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)c2cncc(Br)c21
InChIInChI=1S/C16H14BrClN8O.C3H8/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;1-3-2/h2-3,6-9H,4-5H2,1H3,(H,23,27);3H2,1-2H3
InChIKeyNEFAGQAWDMIGDD-UHFFFAOYSA-N
XLogP4.38
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.80
LogP ≤ 54.38
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;propane?
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;propane (CID 169122220) is 8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide;propane.
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;propane?
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;propane is CCC.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;propane?
The InChIKey is NEFAGQAWDMIGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN8O.C3H8/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;1-3-2/h2-3,6-9H,4-5H2,1H3,(H,23,27);3H2,1-2H3.
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;propane?
8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide;propane has a molecular weight of 493.80 g/mol, XLogP of 4.38, 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;propane is sourced from PubChem (CID 169122220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).