6-[4-[(6-methoxy-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C18H20F3N7O — CID 172892401

About 6-[4-[(6-methoxy-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-[4-[(6-methoxy-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 172892401) has the molecular formula C18H20F3N7O and a molecular weight of 407.40 g/mol. Its IUPAC name is 6-[4-[(6-methoxy-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

• Compound Name: 6-[4-[(6-methoxy-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
• PubChem CID: 172892401
• Molecular Formula: C18H20F3N7O
• Molecular Weight: 407.40 g/mol
• Exact Mass: 407.17
• IUPAC Name: 6-[4-[(6-methoxy-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
• SMILES: COc1cccc(CN2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2C)n1
• InChI: InChI=1S/C18H20F3N7O/c1-12-10-27(9-8-26(12)11-13-4-3-5-16(22-13)29-2)15-7-6-14-23-24-17(18(19,20)21)28(14)25-15/h3-7,12H,8-11H2,1-2H3
• InChIKey: IPWKMFPVYVVHHC-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 71.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.40
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(6-methoxy-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?

The IUPAC name of 6-[4-[(6-methoxy-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 172892401) is 6-[4-[(6-methoxy-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

What is the SMILES notation for 6-[4-[(6-methoxy-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?

The canonical SMILES for 6-[4-[(6-methoxy-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is COc1cccc(CN2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2C)n1.

What is the InChIKey of 6-[4-[(6-methoxy-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?

The InChIKey is IPWKMFPVYVVHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N7O/c1-12-10-27(9-8-26(12)11-13-4-3-5-16(22-13)29-2)15-7-6-14-23-24-17(18(19,20)21)28(14)25-15/h3-7,12H,8-11H2,1-2H3.

What are the key properties of 6-[4-[(6-methoxy-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?

6-[4-[(6-methoxy-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 407.40 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(6-methoxy-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 172892401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).