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

C18H18BrClN8O — CID 169122201

IUPAC(2R)-8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-ethyl-1-methyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide
SMILESCC[C@@H]1CN(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)c2cncc(Br)c2N1C
InChIInChI=1S/C18H18BrClN8O/c1-3-12-10-27(15-9-21-8-13(19)16(15)26(12)2)18(29)25-11-6-14(20)17(22-7-11)28-23-4-5-24-28/h4-9,12H,3,10H2,1-2H3,(H,25,29)/t12-/m1/s1
InChIKeyIBGJMFLAUNDAIN-GFCCVEGCSA-N
MW477.75 g/mol
LogP3.74
Rot. Bonds3

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

(2R)-8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-ethyl-1-methyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide (PubChem CID 169122201) has the molecular formula C18H18BrClN8O and a molecular weight of 477.75 g/mol. Its IUPAC name is (2R)-8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-ethyl-1-methyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide.

Molecular Properties

Compound Name(2R)-8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-ethyl-1-methyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide
PubChem CID169122201
Molecular FormulaC18H18BrClN8O
Molecular Weight477.75 g/mol
Exact Mass476.05
IUPAC Name(2R)-8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-ethyl-1-methyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide
SMILESCC[C@@H]1CN(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)c2cncc(Br)c2N1C
InChIInChI=1S/C18H18BrClN8O/c1-3-12-10-27(15-9-21-8-13(19)16(15)26(12)2)18(29)25-11-6-14(20)17(22-7-11)28-23-4-5-24-28/h4-9,12H,3,10H2,1-2H3,(H,25,29)/t12-/m1/s1
InChIKeyIBGJMFLAUNDAIN-GFCCVEGCSA-N
XLogP3.74
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.75
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-ethyl-1-methyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide?
The IUPAC name of (2R)-8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-ethyl-1-methyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide (CID 169122201) is (2R)-8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-ethyl-1-methyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide.
What is the SMILES notation for (2R)-8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-ethyl-1-methyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide?
The canonical SMILES for (2R)-8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-ethyl-1-methyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide is CC[C@@H]1CN(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)c2cncc(Br)c2N1C.
What is the InChIKey of (2R)-8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-ethyl-1-methyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide?
The InChIKey is IBGJMFLAUNDAIN-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18BrClN8O/c1-3-12-10-27(15-9-21-8-13(19)16(15)26(12)2)18(29)25-11-6-14(20)17(22-7-11)28-23-4-5-24-28/h4-9,12H,3,10H2,1-2H3,(H,25,29)/t12-/m1/s1.
What are the key properties of (2R)-8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-ethyl-1-methyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide?
(2R)-8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-ethyl-1-methyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide has a molecular weight of 477.75 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-ethyl-1-methyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide is sourced from PubChem (CID 169122201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).