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

C26H24FN9O3 — CID 69413145

IUPACtert-butyl N-[4-[1-(3-acetamido-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate
SMILESCC(=O)Nc1nnc2ccc(-n3cc(-c4ccnc(NC(=O)OC(C)(C)C)c4)c(-c4ccc(F)cc4)n3)nn12
InChIInChI=1S/C26H24FN9O3/c1-15(37)29-24-32-31-21-9-10-22(33-36(21)24)35-14-19(23(34-35)16-5-7-18(27)8-6-16)17-11-12-28-20(13-17)30-25(38)39-26(2,3)4/h5-14H,1-4H3,(H,28,30,38)(H,29,32,37)
InChIKeyOOWQLYRYIUIMEG-UHFFFAOYSA-N
MW529.54 g/mol
LogP4.48
Rot. Bonds5

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

tert-butyl N-[4-[1-(3-acetamido-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate (PubChem CID 69413145) has the molecular formula C26H24FN9O3 and a molecular weight of 529.54 g/mol. Its IUPAC name is tert-butyl N-[4-[1-(3-acetamido-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-(3-acetamido-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate
PubChem CID69413145
Molecular FormulaC26H24FN9O3
Molecular Weight529.54 g/mol
Exact Mass529.20
IUPAC Nametert-butyl N-[4-[1-(3-acetamido-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate
SMILESCC(=O)Nc1nnc2ccc(-n3cc(-c4ccnc(NC(=O)OC(C)(C)C)c4)c(-c4ccc(F)cc4)n3)nn12
InChIInChI=1S/C26H24FN9O3/c1-15(37)29-24-32-31-21-9-10-22(33-36(21)24)35-14-19(23(34-35)16-5-7-18(27)8-6-16)17-11-12-28-20(13-17)30-25(38)39-26(2,3)4/h5-14H,1-4H3,(H,28,30,38)(H,29,32,37)
InChIKeyOOWQLYRYIUIMEG-UHFFFAOYSA-N
XLogP4.48
TPSA141.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.54
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-(3-acetamido-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-[1-(3-acetamido-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate (CID 69413145) is tert-butyl N-[4-[1-(3-acetamido-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[1-(3-acetamido-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[1-(3-acetamido-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate is CC(=O)Nc1nnc2ccc(-n3cc(-c4ccnc(NC(=O)OC(C)(C)C)c4)c(-c4ccc(F)cc4)n3)nn12.
What is the InChIKey of tert-butyl N-[4-[1-(3-acetamido-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate?
The InChIKey is OOWQLYRYIUIMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN9O3/c1-15(37)29-24-32-31-21-9-10-22(33-36(21)24)35-14-19(23(34-35)16-5-7-18(27)8-6-16)17-11-12-28-20(13-17)30-25(38)39-26(2,3)4/h5-14H,1-4H3,(H,28,30,38)(H,29,32,37).
What are the key properties of tert-butyl N-[4-[1-(3-acetamido-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate?
tert-butyl N-[4-[1-(3-acetamido-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate has a molecular weight of 529.54 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-(3-acetamido-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 69413145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).