2-fluoro-N-[2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethyl]benzamide

C19H19F4N7O — CID 133293544

About 2-fluoro-N-[2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethyl]benzamide

2-fluoro-N-[2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethyl]benzamide (PubChem CID 133293544) has the molecular formula C19H19F4N7O and a molecular weight of 437.40 g/mol. Its IUPAC name is 2-fluoro-N-[2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethyl]benzamide
• PubChem CID: 133293544
• Molecular Formula: C19H19F4N7O
• Molecular Weight: 437.40 g/mol
• Exact Mass: 437.16
• IUPAC Name: 2-fluoro-N-[2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethyl]benzamide
• SMILES: O=C(NCCN1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1ccccc1F
• InChI: InChI=1S/C19H19F4N7O/c20-14-4-2-1-3-13(14)17(31)24-7-8-28-9-11-29(12-10-28)16-6-5-15-25-26-18(19(21,22)23)30(15)27-16/h1-6H,7-12H2,(H,24,31)
• InChIKey: ITZBWUAFDJBQGE-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 78.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.40
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-fluoro-N-[2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethyl]benzamide (CID 133293544) is 2-fluoro-N-[2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethyl]benzamide.

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

The canonical SMILES for 2-fluoro-N-[2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethyl]benzamide is O=C(NCCN1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1ccccc1F.

What is the InChIKey of 2-fluoro-N-[2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethyl]benzamide?

The InChIKey is ITZBWUAFDJBQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4N7O/c20-14-4-2-1-3-13(14)17(31)24-7-8-28-9-11-29(12-10-28)16-6-5-15-25-26-18(19(21,22)23)30(15)27-16/h1-6H,7-12H2,(H,24,31).

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

2-fluoro-N-[2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethyl]benzamide has a molecular weight of 437.40 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 133293544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).