About 5-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxamide
5-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxamide (PubChem CID 90716783) has the molecular formula C34H31FN6O2S
and a molecular weight of 606.73 g/mol. Its IUPAC name is 5-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxamide.
Molecular Properties
| Compound Name | 5-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxamide |
|---|
| PubChem CID | 90716783 |
|---|
| Molecular Formula | C34H31FN6O2S |
|---|
| Molecular Weight | 606.73 g/mol |
|---|
| Exact Mass | 606.22 |
|---|
| IUPAC Name | 5-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxamide |
|---|
| SMILES | N#Cc1ccc(Cn2cncc2CN(C(=O)c2cccc(F)c2)c2ccc3sc(C(=O)NCCN4CCCC4)cc3c2)cc1 |
|---|
| InChI | InChI=1S/C34H31FN6O2S/c35-28-5-3-4-26(16-28)34(43)41(22-30-20-37-23-40(30)21-25-8-6-24(19-36)7-9-25)29-10-11-31-27(17-29)18-32(44-31)33(42)38-12-15-39-13-1-2-14-39/h3-11,16-18,20,23H,1-2,12-15,21-22H2,(H,38,42) |
|---|
| InChIKey | CHADOMZBOSZJND-UHFFFAOYSA-N |
|---|
| XLogP | 5.83 |
|---|
| TPSA | 94.26 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 44 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 606.73 |
| LogP ≤ 5 | 5.83 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 5-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxamide 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 5-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxamide (CID 90716783) is 5-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxamide is N#Cc1ccc(Cn2cncc2CN(C(=O)c2cccc(F)c2)c2ccc3sc(C(=O)NCCN4CCCC4)cc3c2)cc1.
What is the InChIKey of 5-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is CHADOMZBOSZJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN6O2S/c35-28-5-3-4-26(16-28)34(43)41(22-30-20-37-23-40(30)21-25-8-6-24(19-36)7-9-25)29-10-11-31-27(17-29)18-32(44-31)33(42)38-12-15-39-13-1-2-14-39/h3-11,16-18,20,23H,1-2,12-15,21-22H2,(H,38,42).
What are the key properties of 5-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxamide?
5-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 606.73 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 90716783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).