6-[1-(5-bromotriazolo[4,5-b]pyrazin-3-yl)ethyl]-5,7-difluoro-3-(1-methylpyrazol-4-yl)quinoline

C19H13BrF2N8 — CID 141456381

IUPAC6-[1-(5-bromotriazolo[4,5-b]pyrazin-3-yl)ethyl]-5,7-difluoro-3-(1-methylpyrazol-4-yl)quinoline
SMILESCC(c1c(F)cc2ncc(-c3cnn(C)c3)cc2c1F)n1nnc2ncc(Br)nc21
InChIInChI=1S/C19H13BrF2N8/c1-9(30-19-18(27-28-30)24-7-15(20)26-19)16-13(21)4-14-12(17(16)22)3-10(5-23-14)11-6-25-29(2)8-11/h3-9H,1-2H3
InChIKeyLIEWWDZXSRLQJM-UHFFFAOYSA-N
MW471.27 g/mol
LogP3.82
Rot. Bonds3

About 6-[1-(5-bromotriazolo[4,5-b]pyrazin-3-yl)ethyl]-5,7-difluoro-3-(1-methylpyrazol-4-yl)quinoline

6-[1-(5-bromotriazolo[4,5-b]pyrazin-3-yl)ethyl]-5,7-difluoro-3-(1-methylpyrazol-4-yl)quinoline (PubChem CID 141456381) has the molecular formula C19H13BrF2N8 and a molecular weight of 471.27 g/mol. Its IUPAC name is 6-[1-(5-bromotriazolo[4,5-b]pyrazin-3-yl)ethyl]-5,7-difluoro-3-(1-methylpyrazol-4-yl)quinoline.

Molecular Properties

Compound Name6-[1-(5-bromotriazolo[4,5-b]pyrazin-3-yl)ethyl]-5,7-difluoro-3-(1-methylpyrazol-4-yl)quinoline
PubChem CID141456381
Molecular FormulaC19H13BrF2N8
Molecular Weight471.27 g/mol
Exact Mass470.04
IUPAC Name6-[1-(5-bromotriazolo[4,5-b]pyrazin-3-yl)ethyl]-5,7-difluoro-3-(1-methylpyrazol-4-yl)quinoline
SMILESCC(c1c(F)cc2ncc(-c3cnn(C)c3)cc2c1F)n1nnc2ncc(Br)nc21
InChIInChI=1S/C19H13BrF2N8/c1-9(30-19-18(27-28-30)24-7-15(20)26-19)16-13(21)4-14-12(17(16)22)3-10(5-23-14)11-6-25-29(2)8-11/h3-9H,1-2H3
InChIKeyLIEWWDZXSRLQJM-UHFFFAOYSA-N
XLogP3.82
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.27
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(5-bromotriazolo[4,5-b]pyrazin-3-yl)ethyl]-5,7-difluoro-3-(1-methylpyrazol-4-yl)quinoline?
The IUPAC name of 6-[1-(5-bromotriazolo[4,5-b]pyrazin-3-yl)ethyl]-5,7-difluoro-3-(1-methylpyrazol-4-yl)quinoline (CID 141456381) is 6-[1-(5-bromotriazolo[4,5-b]pyrazin-3-yl)ethyl]-5,7-difluoro-3-(1-methylpyrazol-4-yl)quinoline.
What is the SMILES notation for 6-[1-(5-bromotriazolo[4,5-b]pyrazin-3-yl)ethyl]-5,7-difluoro-3-(1-methylpyrazol-4-yl)quinoline?
The canonical SMILES for 6-[1-(5-bromotriazolo[4,5-b]pyrazin-3-yl)ethyl]-5,7-difluoro-3-(1-methylpyrazol-4-yl)quinoline is CC(c1c(F)cc2ncc(-c3cnn(C)c3)cc2c1F)n1nnc2ncc(Br)nc21.
What is the InChIKey of 6-[1-(5-bromotriazolo[4,5-b]pyrazin-3-yl)ethyl]-5,7-difluoro-3-(1-methylpyrazol-4-yl)quinoline?
The InChIKey is LIEWWDZXSRLQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF2N8/c1-9(30-19-18(27-28-30)24-7-15(20)26-19)16-13(21)4-14-12(17(16)22)3-10(5-23-14)11-6-25-29(2)8-11/h3-9H,1-2H3.
What are the key properties of 6-[1-(5-bromotriazolo[4,5-b]pyrazin-3-yl)ethyl]-5,7-difluoro-3-(1-methylpyrazol-4-yl)quinoline?
6-[1-(5-bromotriazolo[4,5-b]pyrazin-3-yl)ethyl]-5,7-difluoro-3-(1-methylpyrazol-4-yl)quinoline has a molecular weight of 471.27 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(5-bromotriazolo[4,5-b]pyrazin-3-yl)ethyl]-5,7-difluoro-3-(1-methylpyrazol-4-yl)quinoline is sourced from PubChem (CID 141456381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).