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

C26H25FN8O2 — CID 69415264

IUPACtert-butyl 3-[[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCNc1cc(-c2cn(-c3ccc4nncn4n3)nc2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C26H25FN8O2/c1-26(2,3)37-24(36)11-13-29-21-14-18(10-12-28-21)20-15-34(23-9-8-22-31-30-16-35(22)32-23)33-25(20)17-4-6-19(27)7-5-17/h4-10,12,14-16H,11,13H2,1-3H3,(H,28,29)
InChIKeyRZKGPLQQQYTHML-UHFFFAOYSA-N
MW500.54 g/mol
LogP4.32
Rot. Bonds7

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

tert-butyl 3-[[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]amino]propanoate (PubChem CID 69415264) has the molecular formula C26H25FN8O2 and a molecular weight of 500.54 g/mol. Its IUPAC name is tert-butyl 3-[[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 Nametert-butyl 3-[[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]amino]propanoate
PubChem CID69415264
Molecular FormulaC26H25FN8O2
Molecular Weight500.54 g/mol
Exact Mass500.21
IUPAC Nametert-butyl 3-[[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCNc1cc(-c2cn(-c3ccc4nncn4n3)nc2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C26H25FN8O2/c1-26(2,3)37-24(36)11-13-29-21-14-18(10-12-28-21)20-15-34(23-9-8-22-31-30-16-35(22)32-23)33-25(20)17-4-6-19(27)7-5-17/h4-10,12,14-16H,11,13H2,1-3H3,(H,28,29)
InChIKeyRZKGPLQQQYTHML-UHFFFAOYSA-N
XLogP4.32
TPSA112.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[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 3-[[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]amino]propanoate (CID 69415264) is tert-butyl 3-[[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 3-[[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 3-[[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]amino]propanoate is CC(C)(C)OC(=O)CCNc1cc(-c2cn(-c3ccc4nncn4n3)nc2-c2ccc(F)cc2)ccn1.
What is the InChIKey of tert-butyl 3-[[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 RZKGPLQQQYTHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN8O2/c1-26(2,3)37-24(36)11-13-29-21-14-18(10-12-28-21)20-15-34(23-9-8-22-31-30-16-35(22)32-23)33-25(20)17-4-6-19(27)7-5-17/h4-10,12,14-16H,11,13H2,1-3H3,(H,28,29).
What are the key properties of tert-butyl 3-[[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]amino]propanoate?
tert-butyl 3-[[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, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[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 69415264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).