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

C26H25FN8O2 — CID 69415266

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]propanoate

tert-butyl 2-[[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]amino]propanoate (PubChem CID 69415266) has the molecular formula C26H25FN8O2 and a molecular weight of 500.54 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]propanoate.

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]propanoate
• PubChem CID: 69415266
• Molecular Formula: C26H25FN8O2
• Molecular Weight: 500.54 g/mol
• Exact Mass: 500.21
• 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]propanoate
• SMILES: CC(Nc1cc(-c2cn(-c3ccc4nncn4n3)nc2-c2ccc(F)cc2)ccn1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H25FN8O2/c1-16(25(36)37-26(2,3)4)30-21-13-18(11-12-28-21)20-14-34(23-10-9-22-31-29-15-35(22)32-23)33-24(20)17-5-7-19(27)8-6-17/h5-16H,1-4H3,(H,28,30)
• InChIKey: ZYQKQLUJMBZLMN-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 112.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.54
LogP ≤ 5	4.32
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]propanoate?

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]propanoate (CID 69415266) 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]propanoate.

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]propanoate?

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]propanoate is CC(Nc1cc(-c2cn(-c3ccc4nncn4n3)nc2-c2ccc(F)cc2)ccn1)C(=O)OC(C)(C)C.

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]propanoate?

The InChIKey is ZYQKQLUJMBZLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN8O2/c1-16(25(36)37-26(2,3)4)30-21-13-18(11-12-28-21)20-14-34(23-10-9-22-31-29-15-35(22)32-23)33-24(20)17-5-7-19(27)8-6-17/h5-16H,1-4H3,(H,28,30).

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]propanoate?

tert-butyl 2-[[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]amino]propanoate has a molecular weight of 500.54 g/mol, XLogP of 4.32, 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]propanoate is sourced from PubChem (CID 69415266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).