tert-butyl 8-(4-fluorophenyl)-3-pyridin-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate

C22H19FN4O2 — CID 66690905

IUPACtert-butyl 8-(4-fluorophenyl)-3-pyridin-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(-c2ccc(F)cc2)c2nnc(-c3ccccn3)n2c1
InChIInChI=1S/C22H19FN4O2/c1-22(2,3)29-21(28)15-12-17(14-7-9-16(23)10-8-14)19-25-26-20(27(19)13-15)18-6-4-5-11-24-18/h4-13H,1-3H3
InChIKeyQGTIHKHCNOKSOX-UHFFFAOYSA-N
MW390.42 g/mol
LogP4.55
Rot. Bonds3

About tert-butyl 8-(4-fluorophenyl)-3-pyridin-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate

tert-butyl 8-(4-fluorophenyl)-3-pyridin-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (PubChem CID 66690905) has the molecular formula C22H19FN4O2 and a molecular weight of 390.42 g/mol. Its IUPAC name is tert-butyl 8-(4-fluorophenyl)-3-pyridin-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(4-fluorophenyl)-3-pyridin-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
PubChem CID66690905
Molecular FormulaC22H19FN4O2
Molecular Weight390.42 g/mol
Exact Mass390.15
IUPAC Nametert-butyl 8-(4-fluorophenyl)-3-pyridin-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(-c2ccc(F)cc2)c2nnc(-c3ccccn3)n2c1
InChIInChI=1S/C22H19FN4O2/c1-22(2,3)29-21(28)15-12-17(14-7-9-16(23)10-8-14)19-25-26-20(27(19)13-15)18-6-4-5-11-24-18/h4-13H,1-3H3
InChIKeyQGTIHKHCNOKSOX-UHFFFAOYSA-N
XLogP4.55
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 8-(4-fluorophenyl)-3-pyridin-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(4-fluorophenyl)-3-pyridin-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 8-(4-fluorophenyl)-3-pyridin-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (CID 66690905) is tert-butyl 8-(4-fluorophenyl)-3-pyridin-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 8-(4-fluorophenyl)-3-pyridin-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 8-(4-fluorophenyl)-3-pyridin-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is CC(C)(C)OC(=O)c1cc(-c2ccc(F)cc2)c2nnc(-c3ccccn3)n2c1.
What is the InChIKey of tert-butyl 8-(4-fluorophenyl)-3-pyridin-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The InChIKey is QGTIHKHCNOKSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2/c1-22(2,3)29-21(28)15-12-17(14-7-9-16(23)10-8-14)19-25-26-20(27(19)13-15)18-6-4-5-11-24-18/h4-13H,1-3H3.
What are the key properties of tert-butyl 8-(4-fluorophenyl)-3-pyridin-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
tert-butyl 8-(4-fluorophenyl)-3-pyridin-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate has a molecular weight of 390.42 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(4-fluorophenyl)-3-pyridin-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is sourced from PubChem (CID 66690905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).