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

C25H24FN7OS — CID 71535832

IUPAC6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-methoxypiperidin-1-yl)quinoline
SMILESCOC1CCN(c2cnc3ccc(Sc4nnc5c(F)cc(-c6cnn(C)c6)cn45)cc3c2)CC1
InChIInChI=1S/C25H24FN7OS/c1-31-14-18(12-28-31)17-11-22(26)24-29-30-25(33(24)15-17)35-21-3-4-23-16(10-21)9-19(13-27-23)32-7-5-20(34-2)6-8-32/h3-4,9-15,20H,5-8H2,1-2H3
InChIKeyZRUDAHOWOHKQAO-UHFFFAOYSA-N
MW489.58 g/mol
LogP4.58
Rot. Bonds5

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

6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-methoxypiperidin-1-yl)quinoline (PubChem CID 71535832) has the molecular formula C25H24FN7OS and a molecular weight of 489.58 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-methoxypiperidin-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-methoxypiperidin-1-yl)quinoline
PubChem CID71535832
Molecular FormulaC25H24FN7OS
Molecular Weight489.58 g/mol
Exact Mass489.17
IUPAC Name6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-methoxypiperidin-1-yl)quinoline
SMILESCOC1CCN(c2cnc3ccc(Sc4nnc5c(F)cc(-c6cnn(C)c6)cn45)cc3c2)CC1
InChIInChI=1S/C25H24FN7OS/c1-31-14-18(12-28-31)17-11-22(26)24-29-30-25(33(24)15-17)35-21-3-4-23-16(10-21)9-19(13-27-23)32-7-5-20(34-2)6-8-32/h3-4,9-15,20H,5-8H2,1-2H3
InChIKeyZRUDAHOWOHKQAO-UHFFFAOYSA-N
XLogP4.58
TPSA73.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.58
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-methoxypiperidin-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-methoxypiperidin-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-methoxypiperidin-1-yl)quinoline (CID 71535832) is 6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-methoxypiperidin-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-methoxypiperidin-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-methoxypiperidin-1-yl)quinoline is COC1CCN(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-methoxypiperidin-1-yl)quinoline?
The InChIKey is ZRUDAHOWOHKQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7OS/c1-31-14-18(12-28-31)17-11-22(26)24-29-30-25(33(24)15-17)35-21-3-4-23-16(10-21)9-19(13-27-23)32-7-5-20(34-2)6-8-32/h3-4,9-15,20H,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-methoxypiperidin-1-yl)quinoline?
6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-methoxypiperidin-1-yl)quinoline has a molecular weight of 489.58 g/mol, XLogP of 4.58, 5 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-methoxypiperidin-1-yl)quinoline is sourced from PubChem (CID 71535832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).