6-[4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine

C25H34F3N7O3S — CID 46892044

About 6-[4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine

6-[4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 46892044) has the molecular formula C25H34F3N7O3S and a molecular weight of 569.65 g/mol. Its IUPAC name is 6-[4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

• Compound Name: 6-[4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
• PubChem CID: 46892044
• Molecular Formula: C25H34F3N7O3S
• Molecular Weight: 569.65 g/mol
• Exact Mass: 569.24
• IUPAC Name: 6-[4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
• SMILES: CS(=O)(=O)N1CCN(CCCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1
• InChI: InChI=1S/C25H34F3N7O3S/c1-39(36,37)34-16-14-32(15-17-34)11-2-18-38-21-5-3-19(4-6-21)20-9-12-33(13-10-20)23-8-7-22-29-30-24(25(26,27)28)35(22)31-23/h3-6,20H,2,7-18H2,1H3
• InChIKey: MKFSSMZHKVPDPE-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 96.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.65
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?

The IUPAC name of 6-[4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine (CID 46892044) is 6-[4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine.

What is the SMILES notation for 6-[4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?

The canonical SMILES for 6-[4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine is CS(=O)(=O)N1CCN(CCCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1.

What is the InChIKey of 6-[4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?

The InChIKey is MKFSSMZHKVPDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F3N7O3S/c1-39(36,37)34-16-14-32(15-17-34)11-2-18-38-21-5-3-19(4-6-21)20-9-12-33(13-10-20)23-8-7-22-29-30-24(25(26,27)28)35(22)31-23/h3-6,20H,2,7-18H2,1H3.

What are the key properties of 6-[4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?

6-[4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 569.65 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 46892044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).