3-(4,4-difluoropiperidin-1-yl)-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(4,4-difluoropiperidin-1-yl)-6-methylquinoline;8-fluoro-6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione

C49H44F6N14S2 — CID 162166440

About 3-(4,4-difluoropiperidin-1-yl)-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(4,4-difluoropiperidin-1-yl)-6-methylquinoline;8-fluoro-6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione

3-(4,4-difluoropiperidin-1-yl)-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(4,4-difluoropiperidin-1-yl)-6-methylquinoline;8-fluoro-6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione (PubChem CID 162166440) has the molecular formula C49H44F6N14S2 and a molecular weight of 1007.11 g/mol. Its IUPAC name is 3-(4,4-difluoropiperidin-1-yl)-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(4,4-difluoropiperidin-1-yl)-6-methylquinoline;8-fluoro-6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione.

Molecular Properties

• Compound Name: 3-(4,4-difluoropiperidin-1-yl)-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(4,4-difluoropiperidin-1-yl)-6-methylquinoline;8-fluoro-6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione
• PubChem CID: 162166440
• Molecular Formula: C49H44F6N14S2
• Molecular Weight: 1007.11 g/mol
• Exact Mass: 1006.32
• IUPAC Name: 3-(4,4-difluoropiperidin-1-yl)-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(4,4-difluoropiperidin-1-yl)-6-methylquinoline;8-fluoro-6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione
• SMILES: Cc1ccc2ncc(N3CCC(F)(F)CC3)cc2c1.Cn1cc(-c2cc(F)c3n[nH]c(=S)n3c2)cn1.Cn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc(N6CCC(F)(F)CC6)cc5c4)n3c2)cn1
• InChI: InChI=1S/C24H20F3N7S.C15H16F2N2.C10H8FN5S/c1-32-13-17(11-29-32)16-10-20(25)22-30-31-23(34(22)14-16)35-19-2-3-21-15(9-19)8-18(12-28-21)33-6-4-24(26,27)5-7-33;1-11-2-3-14-12(8-11)9-13(10-18-14)19-6-4-15(16,17)5-7-19;1-15-4-7(3-12-15)6-2-8(11)9-13-14-10(17)16(9)5-6/h2-3,8-14H,4-7H2,1H3;2-3,8-10H,4-7H2,1H3;2-5H,1H3,(H,14,17)
• InChIKey: ZNERLBCKFDMRAU-UHFFFAOYSA-N
• XLogP: 10.91
• TPSA: 131.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.11
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluoropiperidin-1-yl)-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(4,4-difluoropiperidin-1-yl)-6-methylquinoline;8-fluoro-6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione?

The IUPAC name of 3-(4,4-difluoropiperidin-1-yl)-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(4,4-difluoropiperidin-1-yl)-6-methylquinoline;8-fluoro-6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione (CID 162166440) is 3-(4,4-difluoropiperidin-1-yl)-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(4,4-difluoropiperidin-1-yl)-6-methylquinoline;8-fluoro-6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione.

What is the SMILES notation for 3-(4,4-difluoropiperidin-1-yl)-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(4,4-difluoropiperidin-1-yl)-6-methylquinoline;8-fluoro-6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione?

The canonical SMILES for 3-(4,4-difluoropiperidin-1-yl)-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(4,4-difluoropiperidin-1-yl)-6-methylquinoline;8-fluoro-6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione is Cc1ccc2ncc(N3CCC(F)(F)CC3)cc2c1.Cn1cc(-c2cc(F)c3n[nH]c(=S)n3c2)cn1.Cn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc(N6CCC(F)(F)CC6)cc5c4)n3c2)cn1.

What is the InChIKey of 3-(4,4-difluoropiperidin-1-yl)-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(4,4-difluoropiperidin-1-yl)-6-methylquinoline;8-fluoro-6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione?

The InChIKey is ZNERLBCKFDMRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N7S.C15H16F2N2.C10H8FN5S/c1-32-13-17(11-29-32)16-10-20(25)22-30-31-23(34(22)14-16)35-19-2-3-21-15(9-19)8-18(12-28-21)33-6-4-24(26,27)5-7-33;1-11-2-3-14-12(8-11)9-13(10-18-14)19-6-4-15(16,17)5-7-19;1-15-4-7(3-12-15)6-2-8(11)9-13-14-10(17)16(9)5-6/h2-3,8-14H,4-7H2,1H3;2-3,8-10H,4-7H2,1H3;2-5H,1H3,(H,14,17).

What are the key properties of 3-(4,4-difluoropiperidin-1-yl)-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(4,4-difluoropiperidin-1-yl)-6-methylquinoline;8-fluoro-6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione?

3-(4,4-difluoropiperidin-1-yl)-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(4,4-difluoropiperidin-1-yl)-6-methylquinoline;8-fluoro-6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione has a molecular weight of 1007.11 g/mol, XLogP of 10.91, 6 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4,4-difluoropiperidin-1-yl)-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(4,4-difluoropiperidin-1-yl)-6-methylquinoline;8-fluoro-6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione is sourced from PubChem (CID 162166440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).