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

C20H15FN6OS — CID 86294616

IUPAC6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methoxyquinoline
SMILESCOc1ccnc2ccc(Sc3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc12
InChIInChI=1S/C20H15FN6OS/c1-26-10-13(9-23-26)12-7-16(21)19-24-25-20(27(19)11-12)29-14-3-4-17-15(8-14)18(28-2)5-6-22-17/h3-11H,1-2H3
InChIKeyGIVZTSWWSICEPU-UHFFFAOYSA-N
MW406.45 g/mol
LogP3.98
Rot. Bonds4

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

6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methoxyquinoline (PubChem CID 86294616) has the molecular formula C20H15FN6OS and a molecular weight of 406.45 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]-4-methoxyquinoline.

Molecular Properties

Compound Name6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methoxyquinoline
PubChem CID86294616
Molecular FormulaC20H15FN6OS
Molecular Weight406.45 g/mol
Exact Mass406.10
IUPAC Name6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methoxyquinoline
SMILESCOc1ccnc2ccc(Sc3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc12
InChIInChI=1S/C20H15FN6OS/c1-26-10-13(9-23-26)12-7-16(21)19-24-25-20(27(19)11-12)29-14-3-4-17-15(8-14)18(28-2)5-6-22-17/h3-11H,1-2H3
InChIKeyGIVZTSWWSICEPU-UHFFFAOYSA-N
XLogP3.98
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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]-4-methoxyquinoline?
The IUPAC name of 6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methoxyquinoline (CID 86294616) is 6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methoxyquinoline.
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]-4-methoxyquinoline?
The canonical SMILES for 6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methoxyquinoline is COc1ccnc2ccc(Sc3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc12.
What is the InChIKey of 6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methoxyquinoline?
The InChIKey is GIVZTSWWSICEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN6OS/c1-26-10-13(9-23-26)12-7-16(21)19-24-25-20(27(19)11-12)29-14-3-4-17-15(8-14)18(28-2)5-6-22-17/h3-11H,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]-4-methoxyquinoline?
6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methoxyquinoline has a molecular weight of 406.45 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 8 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]-4-methoxyquinoline is sourced from PubChem (CID 86294616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).