6-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C17H18F3N7 — CID 138989106

About 6-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 138989106) has the molecular formula C17H18F3N7 and a molecular weight of 377.37 g/mol. Its IUPAC name is 6-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

• Compound Name: 6-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
• PubChem CID: 138989106
• Molecular Formula: C17H18F3N7
• Molecular Weight: 377.37 g/mol
• Exact Mass: 377.16
• IUPAC Name: 6-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
• SMILES: FC(F)(F)c1nnc2ccc(N3CCCN(Cc4ccccn4)CC3)nn12
• InChI: InChI=1S/C17H18F3N7/c18-17(19,20)16-23-22-14-5-6-15(24-27(14)16)26-9-3-8-25(10-11-26)12-13-4-1-2-7-21-13/h1-2,4-7H,3,8-12H2
• InChIKey: PEVSAVZUJQPRCR-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 62.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.37
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?

The IUPAC name of 6-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 138989106) is 6-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

What is the SMILES notation for 6-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?

The canonical SMILES for 6-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is FC(F)(F)c1nnc2ccc(N3CCCN(Cc4ccccn4)CC3)nn12.

What is the InChIKey of 6-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?

The InChIKey is PEVSAVZUJQPRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N7/c18-17(19,20)16-23-22-14-5-6-15(24-27(14)16)26-9-3-8-25(10-11-26)12-13-4-1-2-7-21-13/h1-2,4-7H,3,8-12H2.

What are the key properties of 6-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?

6-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 377.37 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 138989106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).