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

C16H11BrClF3N8O — CID 169122195

IUPAC8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-(trifluoromethyl)-2,3-dihydro-1H-pyrido[3,4-b]pyrazine-4-carboxamide
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)N1CC(C(F)(F)F)Nc2c(Br)cncc21
InChIInChI=1S/C16H11BrClF3N8O/c17-9-5-22-6-11-13(9)27-12(16(19,20)21)7-28(11)15(30)26-8-3-10(18)14(23-4-8)29-24-1-2-25-29/h1-6,12,27H,7H2,(H,26,30)
InChIKeyCCRFFJXPPWOFJY-UHFFFAOYSA-N
MW503.67 g/mol
LogP3.87
Rot. Bonds2

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

8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-(trifluoromethyl)-2,3-dihydro-1H-pyrido[3,4-b]pyrazine-4-carboxamide (PubChem CID 169122195) has the molecular formula C16H11BrClF3N8O and a molecular weight of 503.67 g/mol. Its IUPAC name is 8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-(trifluoromethyl)-2,3-dihydro-1H-pyrido[3,4-b]pyrazine-4-carboxamide.

Molecular Properties

Compound Name8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-(trifluoromethyl)-2,3-dihydro-1H-pyrido[3,4-b]pyrazine-4-carboxamide
PubChem CID169122195
Molecular FormulaC16H11BrClF3N8O
Molecular Weight503.67 g/mol
Exact Mass501.99
IUPAC Name8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-(trifluoromethyl)-2,3-dihydro-1H-pyrido[3,4-b]pyrazine-4-carboxamide
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)N1CC(C(F)(F)F)Nc2c(Br)cncc21
InChIInChI=1S/C16H11BrClF3N8O/c17-9-5-22-6-11-13(9)27-12(16(19,20)21)7-28(11)15(30)26-8-3-10(18)14(23-4-8)29-24-1-2-25-29/h1-6,12,27H,7H2,(H,26,30)
InChIKeyCCRFFJXPPWOFJY-UHFFFAOYSA-N
XLogP3.87
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 53.87
H-Bond Donors ≤ 52
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]-2-(trifluoromethyl)-2,3-dihydro-1H-pyrido[3,4-b]pyrazine-4-carboxamide?
The IUPAC name of 8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-(trifluoromethyl)-2,3-dihydro-1H-pyrido[3,4-b]pyrazine-4-carboxamide (CID 169122195) is 8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-(trifluoromethyl)-2,3-dihydro-1H-pyrido[3,4-b]pyrazine-4-carboxamide.
What is the SMILES notation for 8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-(trifluoromethyl)-2,3-dihydro-1H-pyrido[3,4-b]pyrazine-4-carboxamide?
The canonical SMILES for 8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-(trifluoromethyl)-2,3-dihydro-1H-pyrido[3,4-b]pyrazine-4-carboxamide is O=C(Nc1cnc(-n2nccn2)c(Cl)c1)N1CC(C(F)(F)F)Nc2c(Br)cncc21.
What is the InChIKey of 8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-(trifluoromethyl)-2,3-dihydro-1H-pyrido[3,4-b]pyrazine-4-carboxamide?
The InChIKey is CCRFFJXPPWOFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClF3N8O/c17-9-5-22-6-11-13(9)27-12(16(19,20)21)7-28(11)15(30)26-8-3-10(18)14(23-4-8)29-24-1-2-25-29/h1-6,12,27H,7H2,(H,26,30).
What are the key properties of 8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-(trifluoromethyl)-2,3-dihydro-1H-pyrido[3,4-b]pyrazine-4-carboxamide?
8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-(trifluoromethyl)-2,3-dihydro-1H-pyrido[3,4-b]pyrazine-4-carboxamide has a molecular weight of 503.67 g/mol, XLogP of 3.87, 2 rotatable bonds, 2 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]-2-(trifluoromethyl)-2,3-dihydro-1H-pyrido[3,4-b]pyrazine-4-carboxamide is sourced from PubChem (CID 169122195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).