methyl (2R)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxylate

C17H16FN5O2 — CID 100653640

IUPACmethyl (2R)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1c1ccc2nnc(-c3ccccc3F)n2n1
InChIInChI=1S/C17H16FN5O2/c1-25-17(24)13-7-4-10-22(13)15-9-8-14-19-20-16(23(14)21-15)11-5-2-3-6-12(11)18/h2-3,5-6,8-9,13H,4,7,10H2,1H3/t13-/m1/s1
InChIKeyRVOUPZXPLKIHRY-CYBMUJFWSA-N
MW341.35 g/mol
LogP2.07
Rot. Bonds3

About methyl (2R)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxylate

methyl (2R)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxylate (PubChem CID 100653640) has the molecular formula C17H16FN5O2 and a molecular weight of 341.35 g/mol. Its IUPAC name is methyl (2R)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxylate
PubChem CID100653640
Molecular FormulaC17H16FN5O2
Molecular Weight341.35 g/mol
Exact Mass341.13
IUPAC Namemethyl (2R)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1c1ccc2nnc(-c3ccccc3F)n2n1
InChIInChI=1S/C17H16FN5O2/c1-25-17(24)13-7-4-10-22(13)15-9-8-14-19-20-16(23(14)21-15)11-5-2-3-6-12(11)18/h2-3,5-6,8-9,13H,4,7,10H2,1H3/t13-/m1/s1
InChIKeyRVOUPZXPLKIHRY-CYBMUJFWSA-N
XLogP2.07
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2R)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-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 methyl (2R)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxylate (CID 100653640) is methyl (2R)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxylate is COC(=O)[C@H]1CCCN1c1ccc2nnc(-c3ccccc3F)n2n1.
What is the InChIKey of methyl (2R)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxylate?
The InChIKey is RVOUPZXPLKIHRY-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H16FN5O2/c1-25-17(24)13-7-4-10-22(13)15-9-8-14-19-20-16(23(14)21-15)11-5-2-3-6-12(11)18/h2-3,5-6,8-9,13H,4,7,10H2,1H3/t13-/m1/s1.
What are the key properties of methyl (2R)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxylate?
methyl (2R)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxylate has a molecular weight of 341.35 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 100653640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).