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

C18H18FN5O2 — CID 47072276

IUPACmethyl 1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ccc3nnc(-c4ccccc4F)n3n2)CC1
InChIInChI=1S/C18H18FN5O2/c1-26-18(25)12-8-10-23(11-9-12)16-7-6-15-20-21-17(24(15)22-16)13-4-2-3-5-14(13)19/h2-7,12H,8-11H2,1H3
InChIKeyJNDFXSOBKDLXOD-UHFFFAOYSA-N
MW355.37 g/mol
LogP2.32
Rot. Bonds3

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

methyl 1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate (PubChem CID 47072276) has the molecular formula C18H18FN5O2 and a molecular weight of 355.37 g/mol. Its IUPAC name is methyl 1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
PubChem CID47072276
Molecular FormulaC18H18FN5O2
Molecular Weight355.37 g/mol
Exact Mass355.14
IUPAC Namemethyl 1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ccc3nnc(-c4ccccc4F)n3n2)CC1
InChIInChI=1S/C18H18FN5O2/c1-26-18(25)12-8-10-23(11-9-12)16-7-6-15-20-21-17(24(15)22-16)13-4-2-3-5-14(13)19/h2-7,12H,8-11H2,1H3
InChIKeyJNDFXSOBKDLXOD-UHFFFAOYSA-N
XLogP2.32
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

[1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 50783279
methyl (2R)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxylate
CID 100653640
[1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 50783266
3-(2-fluorophenyl)-6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 47072263
N-[(4-fluorophenyl)methyl]-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 50783343
6-[4-(2-chlorophenoxy)piperidin-1-yl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133391043
(2R)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxylic acid
CID 122051877
N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 50783278
1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 50783316
3-(2-fluorophenyl)-6-[4-(oxolan-2-yl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 127996193
4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 71879602
3-(2-fluorophenyl)-6-[4-(2-nitrophenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 60579337

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate (CID 47072276) is methyl 1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate is COC(=O)C1CCN(c2ccc3nnc(-c4ccccc4F)n3n2)CC1.
What is the InChIKey of methyl 1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?
The InChIKey is JNDFXSOBKDLXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O2/c1-26-18(25)12-8-10-23(11-9-12)16-7-6-15-20-21-17(24(15)22-16)13-4-2-3-5-14(13)19/h2-7,12H,8-11H2,1H3.
What are the key properties of methyl 1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?
methyl 1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate has a molecular weight of 355.37 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate is sourced from PubChem (CID 47072276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).