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

C24H23FN8S — CID 71534971

IUPAC6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-methylpiperazin-1-yl)quinoline
SMILESCN1CCN(c2cnc3ccc(Sc4nnc5c(F)cc(-c6cnn(C)c6)cn45)cc3c2)CC1
InChIInChI=1S/C24H23FN8S/c1-30-5-7-32(8-6-30)19-9-16-10-20(3-4-22(16)26-13-19)34-24-29-28-23-21(25)11-17(15-33(23)24)18-12-27-31(2)14-18/h3-4,9-15H,5-8H2,1-2H3
InChIKeyXELQJFZPZDIESZ-UHFFFAOYSA-N
MW474.57 g/mol
LogP3.72
Rot. Bonds4

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

6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-methylpiperazin-1-yl)quinoline (PubChem CID 71534971) has the molecular formula C24H23FN8S and a molecular weight of 474.57 g/mol. Its IUPAC name is 6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-methylpiperazin-1-yl)quinoline.

Molecular Properties

Compound Name6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-methylpiperazin-1-yl)quinoline
PubChem CID71534971
Molecular FormulaC24H23FN8S
Molecular Weight474.57 g/mol
Exact Mass474.18
IUPAC Name6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-methylpiperazin-1-yl)quinoline
SMILESCN1CCN(c2cnc3ccc(Sc4nnc5c(F)cc(-c6cnn(C)c6)cn45)cc3c2)CC1
InChIInChI=1S/C24H23FN8S/c1-30-5-7-32(8-6-30)19-9-16-10-20(3-4-22(16)26-13-19)34-24-29-28-23-21(25)11-17(15-33(23)24)18-12-27-31(2)14-18/h3-4,9-15H,5-8H2,1-2H3
InChIKeyXELQJFZPZDIESZ-UHFFFAOYSA-N
XLogP3.72
TPSA67.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-methylpiperazin-1-yl)quinoline?
The IUPAC name of 6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-methylpiperazin-1-yl)quinoline (CID 71534971) is 6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-methylpiperazin-1-yl)quinoline.
What is the SMILES notation for 6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-methylpiperazin-1-yl)quinoline?
The canonical SMILES for 6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-methylpiperazin-1-yl)quinoline is CN1CCN(c2cnc3ccc(Sc4nnc5c(F)cc(-c6cnn(C)c6)cn45)cc3c2)CC1.
What is the InChIKey of 6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-methylpiperazin-1-yl)quinoline?
The InChIKey is XELQJFZPZDIESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN8S/c1-30-5-7-32(8-6-30)19-9-16-10-20(3-4-22(16)26-13-19)34-24-29-28-23-21(25)11-17(15-33(23)24)18-12-27-31(2)14-18/h3-4,9-15H,5-8H2,1-2H3.
What are the key properties of 6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-methylpiperazin-1-yl)quinoline?
6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-methylpiperazin-1-yl)quinoline has a molecular weight of 474.57 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-methylpiperazin-1-yl)quinoline is sourced from PubChem (CID 71534971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).