3-[1-[3-(benzimidazol-1-yl)propyl]piperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline;2-[3-(1-ethylpiperidin-4-yl)-5-fluorocinnolin-7-yl]-4,6-dimethyl-[1,3]thiazolo[4,5-c]pyridine;2-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-4,6-dimethylfuro[3,2-c]pyridine

C76H76F3N17OS — CID 159281698

About 3-[1-[3-(benzimidazol-1-yl)propyl]piperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline;2-[3-(1-ethylpiperidin-4-yl)-5-fluorocinnolin-7-yl]-4,6-dimethyl-[1,3]thiazolo[4,5-c]pyridine;2-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-4,6-dimethylfuro[3,2-c]pyridine

3-[1-[3-(benzimidazol-1-yl)propyl]piperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline;2-[3-(1-ethylpiperidin-4-yl)-5-fluorocinnolin-7-yl]-4,6-dimethyl-[1,3]thiazolo[4,5-c]pyridine;2-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-4,6-dimethylfuro[3,2-c]pyridine (PubChem CID 159281698) has the molecular formula C76H76F3N17OS and a molecular weight of 1332.62 g/mol. Its IUPAC name is 3-[1-[3-(benzimidazol-1-yl)propyl]piperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline;2-[3-(1-ethylpiperidin-4-yl)-5-fluorocinnolin-7-yl]-4,6-dimethyl-[1,3]thiazolo[4,5-c]pyridine;2-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-4,6-dimethylfuro[3,2-c]pyridine.

Molecular Properties

• Compound Name: 3-[1-[3-(benzimidazol-1-yl)propyl]piperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline;2-[3-(1-ethylpiperidin-4-yl)-5-fluorocinnolin-7-yl]-4,6-dimethyl-[1,3]thiazolo[4,5-c]pyridine;2-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-4,6-dimethylfuro[3,2-c]pyridine
• PubChem CID: 159281698
• Molecular Formula: C76H76F3N17OS
• Molecular Weight: 1332.62 g/mol
• Exact Mass: 1331.61
• IUPAC Name: 3-[1-[3-(benzimidazol-1-yl)propyl]piperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline;2-[3-(1-ethylpiperidin-4-yl)-5-fluorocinnolin-7-yl]-4,6-dimethyl-[1,3]thiazolo[4,5-c]pyridine;2-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-4,6-dimethylfuro[3,2-c]pyridine
• SMILES: CCN1CCC(c2cc3c(F)cc(-c4nc5c(C)nc(C)cc5s4)cc3nn2)CC1.Cc1cc2oc(-c3cc(F)c4cc(C5CCNCC5)nnc4c3)cc2c(C)n1.Cc1cn2nc(-c3cc(F)c4cc(C5CCN(CCCn6cnc7ccccc76)CC5)nnc4c3)cc(C)c2n1
• InChI: InChI=1S/C31H31FN8.C23H24FN5S.C22H21FN4O/c1-20-14-28(37-40-18-21(2)34-31(20)40)23-15-25(32)24-17-27(35-36-29(24)16-23)22-8-12-38(13-9-22)10-5-11-39-19-33-26-6-3-4-7-30(26)39;1-4-29-7-5-15(6-8-29)19-12-17-18(24)10-16(11-20(17)28-27-19)23-26-22-14(3)25-13(2)9-21(22)30-23;1-12-7-22-16(13(2)25-12)11-21(28-22)15-8-18(23)17-10-19(26-27-20(17)9-15)14-3-5-24-6-4-14/h3-4,6-7,14-19,22H,5,8-13H2,1-2H3;9-12,15H,4-8H2,1-3H3;7-11,14,24H,3-6H2,1-2H3
• InChIKey: KYZMMCSKKIDSEH-UHFFFAOYSA-N
• XLogP: 15.63
• TPSA: 195.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1332.62
LogP ≤ 5	15.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(benzimidazol-1-yl)propyl]piperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline;2-[3-(1-ethylpiperidin-4-yl)-5-fluorocinnolin-7-yl]-4,6-dimethyl-[1,3]thiazolo[4,5-c]pyridine;2-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-4,6-dimethylfuro[3,2-c]pyridine?

The IUPAC name of 3-[1-[3-(benzimidazol-1-yl)propyl]piperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline;2-[3-(1-ethylpiperidin-4-yl)-5-fluorocinnolin-7-yl]-4,6-dimethyl-[1,3]thiazolo[4,5-c]pyridine;2-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-4,6-dimethylfuro[3,2-c]pyridine (CID 159281698) is 3-[1-[3-(benzimidazol-1-yl)propyl]piperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline;2-[3-(1-ethylpiperidin-4-yl)-5-fluorocinnolin-7-yl]-4,6-dimethyl-[1,3]thiazolo[4,5-c]pyridine;2-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-4,6-dimethylfuro[3,2-c]pyridine.

What is the SMILES notation for 3-[1-[3-(benzimidazol-1-yl)propyl]piperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline;2-[3-(1-ethylpiperidin-4-yl)-5-fluorocinnolin-7-yl]-4,6-dimethyl-[1,3]thiazolo[4,5-c]pyridine;2-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-4,6-dimethylfuro[3,2-c]pyridine?

The canonical SMILES for 3-[1-[3-(benzimidazol-1-yl)propyl]piperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline;2-[3-(1-ethylpiperidin-4-yl)-5-fluorocinnolin-7-yl]-4,6-dimethyl-[1,3]thiazolo[4,5-c]pyridine;2-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-4,6-dimethylfuro[3,2-c]pyridine is CCN1CCC(c2cc3c(F)cc(-c4nc5c(C)nc(C)cc5s4)cc3nn2)CC1.Cc1cc2oc(-c3cc(F)c4cc(C5CCNCC5)nnc4c3)cc2c(C)n1.Cc1cn2nc(-c3cc(F)c4cc(C5CCN(CCCn6cnc7ccccc76)CC5)nnc4c3)cc(C)c2n1.

What is the InChIKey of 3-[1-[3-(benzimidazol-1-yl)propyl]piperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline;2-[3-(1-ethylpiperidin-4-yl)-5-fluorocinnolin-7-yl]-4,6-dimethyl-[1,3]thiazolo[4,5-c]pyridine;2-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-4,6-dimethylfuro[3,2-c]pyridine?

The InChIKey is KYZMMCSKKIDSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN8.C23H24FN5S.C22H21FN4O/c1-20-14-28(37-40-18-21(2)34-31(20)40)23-15-25(32)24-17-27(35-36-29(24)16-23)22-8-12-38(13-9-22)10-5-11-39-19-33-26-6-3-4-7-30(26)39;1-4-29-7-5-15(6-8-29)19-12-17-18(24)10-16(11-20(17)28-27-19)23-26-22-14(3)25-13(2)9-21(22)30-23;1-12-7-22-16(13(2)25-12)11-21(28-22)15-8-18(23)17-10-19(26-27-20(17)9-15)14-3-5-24-6-4-14/h3-4,6-7,14-19,22H,5,8-13H2,1-2H3;9-12,15H,4-8H2,1-3H3;7-11,14,24H,3-6H2,1-2H3.

What are the key properties of 3-[1-[3-(benzimidazol-1-yl)propyl]piperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline;2-[3-(1-ethylpiperidin-4-yl)-5-fluorocinnolin-7-yl]-4,6-dimethyl-[1,3]thiazolo[4,5-c]pyridine;2-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-4,6-dimethylfuro[3,2-c]pyridine?

3-[1-[3-(benzimidazol-1-yl)propyl]piperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline;2-[3-(1-ethylpiperidin-4-yl)-5-fluorocinnolin-7-yl]-4,6-dimethyl-[1,3]thiazolo[4,5-c]pyridine;2-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-4,6-dimethylfuro[3,2-c]pyridine has a molecular weight of 1332.62 g/mol, XLogP of 15.63, 11 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-(benzimidazol-1-yl)propyl]piperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline;2-[3-(1-ethylpiperidin-4-yl)-5-fluorocinnolin-7-yl]-4,6-dimethyl-[1,3]thiazolo[4,5-c]pyridine;2-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-4,6-dimethylfuro[3,2-c]pyridine is sourced from PubChem (CID 159281698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).