4-[4-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]pyrimidin-2-yl]morpholine

C18H20F3N9O — CID 154575963

About 4-[4-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]pyrimidin-2-yl]morpholine

4-[4-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]pyrimidin-2-yl]morpholine (PubChem CID 154575963) has the molecular formula C18H20F3N9O and a molecular weight of 435.41 g/mol. Its IUPAC name is 4-[4-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]pyrimidin-2-yl]morpholine.

Molecular Properties

• Compound Name: 4-[4-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]pyrimidin-2-yl]morpholine
• PubChem CID: 154575963
• Molecular Formula: C18H20F3N9O
• Molecular Weight: 435.41 g/mol
• Exact Mass: 435.17
• IUPAC Name: 4-[4-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]pyrimidin-2-yl]morpholine
• SMILES: FC(F)(F)c1nnc2ccc(N3CCN(c4ccnc(N5CCOCC5)n4)CC3)nn12
• InChI: InChI=1S/C18H20F3N9O/c19-18(20,21)16-25-24-14-1-2-15(26-30(14)16)28-7-5-27(6-8-28)13-3-4-22-17(23-13)29-9-11-31-12-10-29/h1-4H,5-12H2
• InChIKey: ZEUSBDHSRULWFP-UHFFFAOYSA-N
• XLogP: 1.10
• TPSA: 87.81 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.41
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]pyrimidin-2-yl]morpholine?

The IUPAC name of 4-[4-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]pyrimidin-2-yl]morpholine (CID 154575963) is 4-[4-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]pyrimidin-2-yl]morpholine.

What is the SMILES notation for 4-[4-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]pyrimidin-2-yl]morpholine?

The canonical SMILES for 4-[4-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]pyrimidin-2-yl]morpholine is FC(F)(F)c1nnc2ccc(N3CCN(c4ccnc(N5CCOCC5)n4)CC3)nn12.

What is the InChIKey of 4-[4-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]pyrimidin-2-yl]morpholine?

The InChIKey is ZEUSBDHSRULWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N9O/c19-18(20,21)16-25-24-14-1-2-15(26-30(14)16)28-7-5-27(6-8-28)13-3-4-22-17(23-13)29-9-11-31-12-10-29/h1-4H,5-12H2.

What are the key properties of 4-[4-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]pyrimidin-2-yl]morpholine?

4-[4-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]pyrimidin-2-yl]morpholine has a molecular weight of 435.41 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]pyrimidin-2-yl]morpholine is sourced from PubChem (CID 154575963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).