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

C24H21F2N7S — CID 71536361

IUPAC3-(4,4-difluoropiperidin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5ncc(N6CCC(F)(F)CC6)cc5c4)n3c2)cn1
InChIInChI=1S/C24H21F2N7S/c1-31-14-18(12-28-31)16-2-5-22-29-30-23(33(22)15-16)34-20-3-4-21-17(11-20)10-19(13-27-21)32-8-6-24(25,26)7-9-32/h2-5,10-15H,6-9H2,1H3
InChIKeyOHQMOXPQJBEGOZ-UHFFFAOYSA-N
MW477.54 g/mol
LogP5.06
Rot. Bonds4

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

3-(4,4-difluoropiperidin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline (PubChem CID 71536361) has the molecular formula C24H21F2N7S and a molecular weight of 477.54 g/mol. Its IUPAC name is 3-(4,4-difluoropiperidin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline.

Molecular Properties

Compound Name3-(4,4-difluoropiperidin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline
PubChem CID71536361
Molecular FormulaC24H21F2N7S
Molecular Weight477.54 g/mol
Exact Mass477.15
IUPAC Name3-(4,4-difluoropiperidin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5ncc(N6CCC(F)(F)CC6)cc5c4)n3c2)cn1
InChIInChI=1S/C24H21F2N7S/c1-31-14-18(12-28-31)16-2-5-22-29-30-23(33(22)15-16)34-20-3-4-21-17(11-20)10-19(13-27-21)32-8-6-24(25,26)7-9-32/h2-5,10-15H,6-9H2,1H3
InChIKeyOHQMOXPQJBEGOZ-UHFFFAOYSA-N
XLogP5.06
TPSA64.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.54
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluoropiperidin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline?
The IUPAC name of 3-(4,4-difluoropiperidin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline (CID 71536361) is 3-(4,4-difluoropiperidin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline.
What is the SMILES notation for 3-(4,4-difluoropiperidin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline?
The canonical SMILES for 3-(4,4-difluoropiperidin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline is Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(N6CCC(F)(F)CC6)cc5c4)n3c2)cn1.
What is the InChIKey of 3-(4,4-difluoropiperidin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline?
The InChIKey is OHQMOXPQJBEGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N7S/c1-31-14-18(12-28-31)16-2-5-22-29-30-23(33(22)15-16)34-20-3-4-21-17(11-20)10-19(13-27-21)32-8-6-24(25,26)7-9-32/h2-5,10-15H,6-9H2,1H3.
What are the key properties of 3-(4,4-difluoropiperidin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline?
3-(4,4-difluoropiperidin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline has a molecular weight of 477.54 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluoropiperidin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline is sourced from PubChem (CID 71536361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).