9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline

C21H15FN6O2S — CID 86294617

IUPAC9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline
SMILESCn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc6c(c5c4)OCCO6)n3c2)cn1
InChIInChI=1S/C21H15FN6O2S/c1-27-10-13(8-24-27)12-6-16(22)20-25-26-21(28(20)11-12)31-14-2-3-17-15(7-14)19-18(9-23-17)29-4-5-30-19/h2-3,6-11H,4-5H2,1H3
InChIKeyUSNPGVAMDHQVDF-UHFFFAOYSA-N
MW434.46 g/mol
LogP3.74
Rot. Bonds3

About 9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline

9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline (PubChem CID 86294617) has the molecular formula C21H15FN6O2S and a molecular weight of 434.46 g/mol. Its IUPAC name is 9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline.

Molecular Properties

Compound Name9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline
PubChem CID86294617
Molecular FormulaC21H15FN6O2S
Molecular Weight434.46 g/mol
Exact Mass434.10
IUPAC Name9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline
SMILESCn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc6c(c5c4)OCCO6)n3c2)cn1
InChIInChI=1S/C21H15FN6O2S/c1-27-10-13(8-24-27)12-6-16(22)20-25-26-21(28(20)11-12)31-14-2-3-17-15(7-14)19-18(9-23-17)29-4-5-30-19/h2-3,6-11H,4-5H2,1H3
InChIKeyUSNPGVAMDHQVDF-UHFFFAOYSA-N
XLogP3.74
TPSA79.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline?
The IUPAC name of 9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline (CID 86294617) is 9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline.
What is the SMILES notation for 9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline?
The canonical SMILES for 9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline is Cn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc6c(c5c4)OCCO6)n3c2)cn1.
What is the InChIKey of 9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline?
The InChIKey is USNPGVAMDHQVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN6O2S/c1-27-10-13(8-24-27)12-6-16(22)20-25-26-21(28(20)11-12)31-14-2-3-17-15(7-14)19-18(9-23-17)29-4-5-30-19/h2-3,6-11H,4-5H2,1H3.
What are the key properties of 9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline?
9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline has a molecular weight of 434.46 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline is sourced from PubChem (CID 86294617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).