2-tert-butyl-3-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid

C25H32FN5O3 — CID 134564157

IUPAC2-tert-butyl-3-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid
SMILESCCOc1ccc(-n2nc3c(C4CCCN(C(=O)O)C4C(C)(C)C)nnc(C)c3c2C)c(F)c1
InChIInChI=1S/C25H32FN5O3/c1-7-34-16-10-11-19(18(26)13-16)31-15(3)20-14(2)27-28-21(22(20)29-31)17-9-8-12-30(24(32)33)23(17)25(4,5)6/h10-11,13,17,23H,7-9,12H2,1-6H3,(H,32,33)
InChIKeyAETNEQLDEDKLOZ-UHFFFAOYSA-N
MW469.56 g/mol
LogP5.24
Rot. Bonds4

About 2-tert-butyl-3-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid

2-tert-butyl-3-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid (PubChem CID 134564157) has the molecular formula C25H32FN5O3 and a molecular weight of 469.56 g/mol. Its IUPAC name is 2-tert-butyl-3-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid
PubChem CID134564157
Molecular FormulaC25H32FN5O3
Molecular Weight469.56 g/mol
Exact Mass469.25
IUPAC Name2-tert-butyl-3-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid
SMILESCCOc1ccc(-n2nc3c(C4CCCN(C(=O)O)C4C(C)(C)C)nnc(C)c3c2C)c(F)c1
InChIInChI=1S/C25H32FN5O3/c1-7-34-16-10-11-19(18(26)13-16)31-15(3)20-14(2)27-28-21(22(20)29-31)17-9-8-12-30(24(32)33)23(17)25(4,5)6/h10-11,13,17,23H,7-9,12H2,1-6H3,(H,32,33)
InChIKeyAETNEQLDEDKLOZ-UHFFFAOYSA-N
XLogP5.24
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.56
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-tert-butyl-3-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid 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

3-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]azetidine-1-carboxylic acid
CID 134564114
2-(4-ethoxy-2-fluorophenyl)-N,3,4-trimethylpyrazolo[3,4-d]pyridazin-7-amine
CID 137353043
2-(4-ethoxy-2-fluorophenyl)-7-(3-methoxyazetidin-1-yl)-3,4-dimethylpyrazolo[3,4-d]pyridazine
CID 46911116
N-[1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrrolidin-3-yl]-2-pyridin-2-ylacetamide
CID 146402556
2-[6-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]benzimidazol-1-yl]-N,N-dimethylethanamine
CID 134564208
7-(azetidin-1-yl)-2-(4-ethoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazine
CID 56676649
1-(4-ethoxy-2-fluorophenyl)piperidin-3-amine
CID 65202172
(2S)-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 818098
1-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355909
(2R)-1-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119370974
1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[(4-ethoxyphenyl)methyl]piperidine-3-carboxamide
CID 20920529
1-(4-ethoxy-2-fluorophenyl)piperidin-4-amine
CID 65202408

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid (CID 134564157) is 2-tert-butyl-3-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid is CCOc1ccc(-n2nc3c(C4CCCN(C(=O)O)C4C(C)(C)C)nnc(C)c3c2C)c(F)c1.
What is the InChIKey of 2-tert-butyl-3-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid?
The InChIKey is AETNEQLDEDKLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5O3/c1-7-34-16-10-11-19(18(26)13-16)31-15(3)20-14(2)27-28-21(22(20)29-31)17-9-8-12-30(24(32)33)23(17)25(4,5)6/h10-11,13,17,23H,7-9,12H2,1-6H3,(H,32,33).
What are the key properties of 2-tert-butyl-3-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid?
2-tert-butyl-3-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid has a molecular weight of 469.56 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 134564157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).