tert-butyl 2-[[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]amino]acetate

C25H23FN8O2 — CID 69414855

About tert-butyl 2-[[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]amino]acetate

tert-butyl 2-[[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]amino]acetate (PubChem CID 69414855) has the molecular formula C25H23FN8O2 and a molecular weight of 486.51 g/mol. Its IUPAC name is tert-butyl 2-[[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]amino]acetate
• PubChem CID: 69414855
• Molecular Formula: C25H23FN8O2
• Molecular Weight: 486.51 g/mol
• Exact Mass: 486.19
• IUPAC Name: tert-butyl 2-[[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]amino]acetate
• SMILES: CC(C)(C)OC(=O)CNc1cc(-c2cn(-c3ccc4nncn4n3)nc2-c2ccc(F)cc2)ccn1
• InChI: InChI=1S/C25H23FN8O2/c1-25(2,3)36-23(35)13-28-20-12-17(10-11-27-20)19-14-33(22-9-8-21-30-29-15-34(21)31-22)32-24(19)16-4-6-18(26)7-5-16/h4-12,14-15H,13H2,1-3H3,(H,27,28)
• InChIKey: XFRDNSQPWCRZHZ-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 112.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.51
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]amino]acetate?

The IUPAC name of tert-butyl 2-[[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]amino]acetate (CID 69414855) is tert-butyl 2-[[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]amino]acetate is CC(C)(C)OC(=O)CNc1cc(-c2cn(-c3ccc4nncn4n3)nc2-c2ccc(F)cc2)ccn1.

What is the InChIKey of tert-butyl 2-[[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]amino]acetate?

The InChIKey is XFRDNSQPWCRZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN8O2/c1-25(2,3)36-23(35)13-28-20-12-17(10-11-27-20)19-14-33(22-9-8-21-30-29-15-34(21)31-22)32-24(19)16-4-6-18(26)7-5-16/h4-12,14-15H,13H2,1-3H3,(H,27,28).

What are the key properties of tert-butyl 2-[[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]amino]acetate?

tert-butyl 2-[[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]amino]acetate has a molecular weight of 486.51 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]amino]acetate is sourced from PubChem (CID 69414855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).