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

C18H18BrClN8O — CID 169122146

IUPAC8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1,2,2-trimethyl-3H-pyrido[3,4-b]pyrazine-4-carboxamide
SMILESCN1c2c(Br)cncc2N(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)CC1(C)C
InChIInChI=1S/C18H18BrClN8O/c1-18(2)10-27(14-9-21-8-12(19)15(14)26(18)3)17(29)25-11-6-13(20)16(22-7-11)28-23-4-5-24-28/h4-9H,10H2,1-3H3,(H,25,29)
InChIKeyNQHVUZMDBMUBOE-UHFFFAOYSA-N
MW477.75 g/mol
LogP3.74
Rot. Bonds2

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

8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1,2,2-trimethyl-3H-pyrido[3,4-b]pyrazine-4-carboxamide (PubChem CID 169122146) has the molecular formula C18H18BrClN8O and a molecular weight of 477.75 g/mol. Its IUPAC name is 8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1,2,2-trimethyl-3H-pyrido[3,4-b]pyrazine-4-carboxamide.

Molecular Properties

Compound Name8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1,2,2-trimethyl-3H-pyrido[3,4-b]pyrazine-4-carboxamide
PubChem CID169122146
Molecular FormulaC18H18BrClN8O
Molecular Weight477.75 g/mol
Exact Mass476.05
IUPAC Name8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1,2,2-trimethyl-3H-pyrido[3,4-b]pyrazine-4-carboxamide
SMILESCN1c2c(Br)cncc2N(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)CC1(C)C
InChIInChI=1S/C18H18BrClN8O/c1-18(2)10-27(14-9-21-8-12(19)15(14)26(18)3)17(29)25-11-6-13(20)16(22-7-11)28-23-4-5-24-28/h4-9H,10H2,1-3H3,(H,25,29)
InChIKeyNQHVUZMDBMUBOE-UHFFFAOYSA-N
XLogP3.74
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
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

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1,2,2-trimethyl-3H-pyrido[3,4-b]pyrazine-4-carboxamide?
The IUPAC name of 8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1,2,2-trimethyl-3H-pyrido[3,4-b]pyrazine-4-carboxamide (CID 169122146) is 8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1,2,2-trimethyl-3H-pyrido[3,4-b]pyrazine-4-carboxamide.
What is the SMILES notation for 8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1,2,2-trimethyl-3H-pyrido[3,4-b]pyrazine-4-carboxamide?
The canonical SMILES for 8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1,2,2-trimethyl-3H-pyrido[3,4-b]pyrazine-4-carboxamide is CN1c2c(Br)cncc2N(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)CC1(C)C.
What is the InChIKey of 8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1,2,2-trimethyl-3H-pyrido[3,4-b]pyrazine-4-carboxamide?
The InChIKey is NQHVUZMDBMUBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClN8O/c1-18(2)10-27(14-9-21-8-12(19)15(14)26(18)3)17(29)25-11-6-13(20)16(22-7-11)28-23-4-5-24-28/h4-9H,10H2,1-3H3,(H,25,29).
What are the key properties of 8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1,2,2-trimethyl-3H-pyrido[3,4-b]pyrazine-4-carboxamide?
8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1,2,2-trimethyl-3H-pyrido[3,4-b]pyrazine-4-carboxamide has a molecular weight of 477.75 g/mol, XLogP of 3.74, 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]-1,2,2-trimethyl-3H-pyrido[3,4-b]pyrazine-4-carboxamide is sourced from PubChem (CID 169122146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).