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

C17H16BrClN8O — CID 169122230

IUPAC(2R)-8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1,2-dimethyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide
SMILESC[C@@H]1CN(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)c2cncc(Br)c2N1C
InChIInChI=1S/C17H16BrClN8O/c1-10-9-26(14-8-20-7-12(18)15(14)25(10)2)17(28)24-11-5-13(19)16(21-6-11)27-22-3-4-23-27/h3-8,10H,9H2,1-2H3,(H,24,28)/t10-/m1/s1
InChIKeyHTKZCGSYVZXXQL-SNVBAGLBSA-N
MW463.73 g/mol
LogP3.35
Rot. Bonds2

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

(2R)-8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1,2-dimethyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide (PubChem CID 169122230) has the molecular formula C17H16BrClN8O and a molecular weight of 463.73 g/mol. Its IUPAC name is (2R)-8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1,2-dimethyl-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]-1,2-dimethyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide
PubChem CID169122230
Molecular FormulaC17H16BrClN8O
Molecular Weight463.73 g/mol
Exact Mass462.03
IUPAC Name(2R)-8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1,2-dimethyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide
SMILESC[C@@H]1CN(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)c2cncc(Br)c2N1C
InChIInChI=1S/C17H16BrClN8O/c1-10-9-26(14-8-20-7-12(18)15(14)25(10)2)17(28)24-11-5-13(19)16(21-6-11)27-22-3-4-23-27/h3-8,10H,9H2,1-2H3,(H,24,28)/t10-/m1/s1
InChIKeyHTKZCGSYVZXXQL-SNVBAGLBSA-N
XLogP3.35
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.73
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]-1,2-dimethyl-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]-1,2-dimethyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide (CID 169122230) is (2R)-8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1,2-dimethyl-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]-1,2-dimethyl-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]-1,2-dimethyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide is C[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]-1,2-dimethyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide?
The InChIKey is HTKZCGSYVZXXQL-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H16BrClN8O/c1-10-9-26(14-8-20-7-12(18)15(14)25(10)2)17(28)24-11-5-13(19)16(21-6-11)27-22-3-4-23-27/h3-8,10H,9H2,1-2H3,(H,24,28)/t10-/m1/s1.
What are the key properties of (2R)-8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1,2-dimethyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide?
(2R)-8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1,2-dimethyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide has a molecular weight of 463.73 g/mol, XLogP of 3.35, 2 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]-1,2-dimethyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide is sourced from PubChem (CID 169122230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).