6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(1-methylpiperidin-4-yl)quinolin-3-amine

C25H25FN8S — CID 71537207

IUPAC6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(1-methylpiperidin-4-yl)quinolin-3-amine
SMILESCN1CCC(Nc2cnc3ccc(Sc4nnc5c(F)cc(-c6cnn(C)c6)cn45)cc3c2)CC1
InChIInChI=1S/C25H25FN8S/c1-32-7-5-19(6-8-32)29-20-9-16-10-21(3-4-23(16)27-13-20)35-25-31-30-24-22(26)11-17(15-34(24)25)18-12-28-33(2)14-18/h3-4,9-15,19,29H,5-8H2,1-2H3
InChIKeyIMTTXYPMOVLULF-UHFFFAOYSA-N
MW488.60 g/mol
LogP4.47
Rot. Bonds5

About 6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(1-methylpiperidin-4-yl)quinolin-3-amine

6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(1-methylpiperidin-4-yl)quinolin-3-amine (PubChem CID 71537207) has the molecular formula C25H25FN8S and a molecular weight of 488.60 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]-N-(1-methylpiperidin-4-yl)quinolin-3-amine.

Molecular Properties

Compound Name6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(1-methylpiperidin-4-yl)quinolin-3-amine
PubChem CID71537207
Molecular FormulaC25H25FN8S
Molecular Weight488.60 g/mol
Exact Mass488.19
IUPAC Name6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(1-methylpiperidin-4-yl)quinolin-3-amine
SMILESCN1CCC(Nc2cnc3ccc(Sc4nnc5c(F)cc(-c6cnn(C)c6)cn45)cc3c2)CC1
InChIInChI=1S/C25H25FN8S/c1-32-7-5-19(6-8-32)29-20-9-16-10-21(3-4-23(16)27-13-20)35-25-31-30-24-22(26)11-17(15-34(24)25)18-12-28-33(2)14-18/h3-4,9-15,19,29H,5-8H2,1-2H3
InChIKeyIMTTXYPMOVLULF-UHFFFAOYSA-N
XLogP4.47
TPSA76.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.60
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(1-methylpiperidin-4-yl)quinolin-3-amine 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]-N-(1-methylpiperidin-4-yl)quinolin-3-amine?
The IUPAC name of 6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(1-methylpiperidin-4-yl)quinolin-3-amine (CID 71537207) is 6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(1-methylpiperidin-4-yl)quinolin-3-amine.
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]-N-(1-methylpiperidin-4-yl)quinolin-3-amine?
The canonical SMILES for 6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(1-methylpiperidin-4-yl)quinolin-3-amine is CN1CCC(Nc2cnc3ccc(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]-N-(1-methylpiperidin-4-yl)quinolin-3-amine?
The InChIKey is IMTTXYPMOVLULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8S/c1-32-7-5-19(6-8-32)29-20-9-16-10-21(3-4-23(16)27-13-20)35-25-31-30-24-22(26)11-17(15-34(24)25)18-12-28-33(2)14-18/h3-4,9-15,19,29H,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]-N-(1-methylpiperidin-4-yl)quinolin-3-amine?
6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(1-methylpiperidin-4-yl)quinolin-3-amine has a molecular weight of 488.60 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 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]-N-(1-methylpiperidin-4-yl)quinolin-3-amine is sourced from PubChem (CID 71537207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).