About N-[(E)-4-[5-tert-butyl-3-(4-chloro-3-fluorophenyl)-6-iminopyridazin-1-yl]but-3-enyl]-2-formamido-2-methylpropanamide
N-[(E)-4-[5-tert-butyl-3-(4-chloro-3-fluorophenyl)-6-iminopyridazin-1-yl]but-3-enyl]-2-formamido-2-methylpropanamide (PubChem CID 144817166) has the molecular formula C23H29ClFN5O2
and a molecular weight of 461.97 g/mol. Its IUPAC name is N-[(E)-4-[5-tert-butyl-3-(4-chloro-3-fluorophenyl)-6-iminopyridazin-1-yl]but-3-enyl]-2-formamido-2-methylpropanamide.
Molecular Properties
| Compound Name | N-[(E)-4-[5-tert-butyl-3-(4-chloro-3-fluorophenyl)-6-iminopyridazin-1-yl]but-3-enyl]-2-formamido-2-methylpropanamide |
|---|
| PubChem CID | 144817166 |
|---|
| Molecular Formula | C23H29ClFN5O2 |
|---|
| Molecular Weight | 461.97 g/mol |
|---|
| Exact Mass | 461.20 |
|---|
| IUPAC Name | N-[(E)-4-[5-tert-butyl-3-(4-chloro-3-fluorophenyl)-6-iminopyridazin-1-yl]but-3-enyl]-2-formamido-2-methylpropanamide |
|---|
| SMILES | [H]/N=c1/c(C(C)(C)C)cc(-c2ccc(Cl)c(F)c2)nn1/C=C/CCNC(=O)C(C)(C)NC=O |
|---|
| InChI | InChI=1S/C23H29ClFN5O2/c1-22(2,3)16-13-19(15-8-9-17(24)18(25)12-15)29-30(20(16)26)11-7-6-10-27-21(32)23(4,5)28-14-31/h7-9,11-14,26H,6,10H2,1-5H3,(H,27,32)(H,28,31)/b11-7+,26-20- |
|---|
| InChIKey | JBWGEAUONBGIER-ZVIJAXMNSA-N |
|---|
| XLogP | 3.62 |
|---|
| TPSA | 99.87 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 32 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 461.97 |
| LogP ≤ 5 | 3.62 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze N-[(E)-4-[5-tert-butyl-3-(4-chloro-3-fluorophenyl)-6-iminopyridazin-1-yl]but-3-enyl]-2-formamido-2-methylpropanamide 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 N-[(E)-4-[5-tert-butyl-3-(4-chloro-3-fluorophenyl)-6-iminopyridazin-1-yl]but-3-enyl]-2-formamido-2-methylpropanamide?
The IUPAC name of N-[(E)-4-[5-tert-butyl-3-(4-chloro-3-fluorophenyl)-6-iminopyridazin-1-yl]but-3-enyl]-2-formamido-2-methylpropanamide (CID 144817166) is N-[(E)-4-[5-tert-butyl-3-(4-chloro-3-fluorophenyl)-6-iminopyridazin-1-yl]but-3-enyl]-2-formamido-2-methylpropanamide.
What is the SMILES notation for N-[(E)-4-[5-tert-butyl-3-(4-chloro-3-fluorophenyl)-6-iminopyridazin-1-yl]but-3-enyl]-2-formamido-2-methylpropanamide?
The canonical SMILES for N-[(E)-4-[5-tert-butyl-3-(4-chloro-3-fluorophenyl)-6-iminopyridazin-1-yl]but-3-enyl]-2-formamido-2-methylpropanamide is [H]/N=c1/c(C(C)(C)C)cc(-c2ccc(Cl)c(F)c2)nn1/C=C/CCNC(=O)C(C)(C)NC=O.
What is the InChIKey of N-[(E)-4-[5-tert-butyl-3-(4-chloro-3-fluorophenyl)-6-iminopyridazin-1-yl]but-3-enyl]-2-formamido-2-methylpropanamide?
The InChIKey is JBWGEAUONBGIER-ZVIJAXMNSA-N. The full InChI is InChI=1S/C23H29ClFN5O2/c1-22(2,3)16-13-19(15-8-9-17(24)18(25)12-15)29-30(20(16)26)11-7-6-10-27-21(32)23(4,5)28-14-31/h7-9,11-14,26H,6,10H2,1-5H3,(H,27,32)(H,28,31)/b11-7+,26-20-.
What are the key properties of N-[(E)-4-[5-tert-butyl-3-(4-chloro-3-fluorophenyl)-6-iminopyridazin-1-yl]but-3-enyl]-2-formamido-2-methylpropanamide?
N-[(E)-4-[5-tert-butyl-3-(4-chloro-3-fluorophenyl)-6-iminopyridazin-1-yl]but-3-enyl]-2-formamido-2-methylpropanamide has a molecular weight of 461.97 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-[5-tert-butyl-3-(4-chloro-3-fluorophenyl)-6-iminopyridazin-1-yl]but-3-enyl]-2-formamido-2-methylpropanamide is sourced from PubChem (CID 144817166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).