About N-(5-chloro-1-benzofuran-2-yl)-N-[1-[5-(3-fluoro-4-morpholin-4-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]formamide
N-(5-chloro-1-benzofuran-2-yl)-N-[1-[5-(3-fluoro-4-morpholin-4-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]formamide (PubChem CID 57197922) has the molecular formula C30H27ClFN5O3
and a molecular weight of 560.03 g/mol. Its IUPAC name is N-(5-chloro-1-benzofuran-2-yl)-N-[1-[5-(3-fluoro-4-morpholin-4-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]formamide.
Molecular Properties
| Compound Name | N-(5-chloro-1-benzofuran-2-yl)-N-[1-[5-(3-fluoro-4-morpholin-4-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]formamide |
|---|
| PubChem CID | 57197922 |
|---|
| Molecular Formula | C30H27ClFN5O3 |
|---|
| Molecular Weight | 560.03 g/mol |
|---|
| Exact Mass | 559.18 |
|---|
| IUPAC Name | N-(5-chloro-1-benzofuran-2-yl)-N-[1-[5-(3-fluoro-4-morpholin-4-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]formamide |
|---|
| SMILES | Cn1c(-c2ccc(N3CCOCC3)c(F)c2)cnc1C(Cc1ccccn1)N(C=O)c1cc2cc(Cl)ccc2o1 |
|---|
| InChI | InChI=1S/C30H27ClFN5O3/c1-35-27(20-5-7-25(24(32)15-20)36-10-12-39-13-11-36)18-34-30(35)26(17-23-4-2-3-9-33-23)37(19-38)29-16-21-14-22(31)6-8-28(21)40-29/h2-9,14-16,18-19,26H,10-13,17H2,1H3 |
|---|
| InChIKey | ZNIDQAPEBANIFQ-UHFFFAOYSA-N |
|---|
| XLogP | 5.80 |
|---|
| TPSA | 76.63 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 560.03 |
| LogP ≤ 5 | 5.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
|---|
Analyze N-(5-chloro-1-benzofuran-2-yl)-N-[1-[5-(3-fluoro-4-morpholin-4-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]formamide 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-(5-chloro-1-benzofuran-2-yl)-N-[1-[5-(3-fluoro-4-morpholin-4-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]formamide?
The IUPAC name of N-(5-chloro-1-benzofuran-2-yl)-N-[1-[5-(3-fluoro-4-morpholin-4-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]formamide (CID 57197922) is N-(5-chloro-1-benzofuran-2-yl)-N-[1-[5-(3-fluoro-4-morpholin-4-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]formamide.
What is the SMILES notation for N-(5-chloro-1-benzofuran-2-yl)-N-[1-[5-(3-fluoro-4-morpholin-4-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]formamide?
The canonical SMILES for N-(5-chloro-1-benzofuran-2-yl)-N-[1-[5-(3-fluoro-4-morpholin-4-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]formamide is Cn1c(-c2ccc(N3CCOCC3)c(F)c2)cnc1C(Cc1ccccn1)N(C=O)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of N-(5-chloro-1-benzofuran-2-yl)-N-[1-[5-(3-fluoro-4-morpholin-4-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]formamide?
The InChIKey is ZNIDQAPEBANIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClFN5O3/c1-35-27(20-5-7-25(24(32)15-20)36-10-12-39-13-11-36)18-34-30(35)26(17-23-4-2-3-9-33-23)37(19-38)29-16-21-14-22(31)6-8-28(21)40-29/h2-9,14-16,18-19,26H,10-13,17H2,1H3.
What are the key properties of N-(5-chloro-1-benzofuran-2-yl)-N-[1-[5-(3-fluoro-4-morpholin-4-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]formamide?
N-(5-chloro-1-benzofuran-2-yl)-N-[1-[5-(3-fluoro-4-morpholin-4-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]formamide has a molecular weight of 560.03 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1-benzofuran-2-yl)-N-[1-[5-(3-fluoro-4-morpholin-4-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]formamide is sourced from PubChem (CID 57197922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).