About 5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chlorobenzoic acid;5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chloro-N-[(1S)-1-phenylethyl]benzamide
5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chlorobenzoic acid;5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chloro-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 161311104) has the molecular formula C58H45Br2Cl2F2N3O5
and a molecular weight of 1132.72 g/mol. Its IUPAC name is 5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chlorobenzoic acid;5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chloro-N-[(1S)-1-phenylethyl]benzamide.
Molecular Properties
| Compound Name | 5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chlorobenzoic acid;5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chloro-N-[(1S)-1-phenylethyl]benzamide |
|---|
| PubChem CID | 161311104 |
|---|
| Molecular Formula | C58H45Br2Cl2F2N3O5 |
|---|
| Molecular Weight | 1132.72 g/mol |
|---|
| Exact Mass | 1129.11 |
|---|
| IUPAC Name | 5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chlorobenzoic acid;5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chloro-N-[(1S)-1-phenylethyl]benzamide |
|---|
| SMILES | Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2)n1-c1ccc(Cl)c(C(=O)N[C@@H](C)c2ccccc2)c1.Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2)n1-c1ccc(Cl)c(C(=O)O)c1 |
|---|
| InChI | InChI=1S/C33H27BrClFN2O2.C25H18BrClFNO3/c1-21-8-16-31(29-18-25(34)11-17-32(29)40-20-23-9-12-26(36)13-10-23)38(21)27-14-15-30(35)28(19-27)33(39)37-22(2)24-6-4-3-5-7-24;1-15-2-10-23(29(15)19-8-9-22(27)20(13-19)25(30)31)21-12-17(26)5-11-24(21)32-14-16-3-6-18(28)7-4-16/h3-19,22H,20H2,1-2H3,(H,37,39);2-13H,14H2,1H3,(H,30,31)/t22-;/m0./s1 |
|---|
| InChIKey | VIWZVRNXQVYIMF-FTBISJDPSA-N |
|---|
| XLogP | 16.36 |
|---|
| TPSA | 94.72 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 14 |
|---|
| Heavy Atoms | 72 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1132.72 |
| LogP ≤ 5 | 16.36 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'} |
|---|
Analyze 5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chlorobenzoic acid;5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chloro-N-[(1S)-1-phenylethyl]benzamide 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-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chlorobenzoic acid;5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chloro-N-[(1S)-1-phenylethyl]benzamide?
The IUPAC name of 5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chlorobenzoic acid;5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chloro-N-[(1S)-1-phenylethyl]benzamide (CID 161311104) is 5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chlorobenzoic acid;5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chloro-N-[(1S)-1-phenylethyl]benzamide.
What is the SMILES notation for 5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chlorobenzoic acid;5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chloro-N-[(1S)-1-phenylethyl]benzamide?
The canonical SMILES for 5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chlorobenzoic acid;5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chloro-N-[(1S)-1-phenylethyl]benzamide is Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2)n1-c1ccc(Cl)c(C(=O)N[C@@H](C)c2ccccc2)c1.Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2)n1-c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chlorobenzoic acid;5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chloro-N-[(1S)-1-phenylethyl]benzamide?
The InChIKey is VIWZVRNXQVYIMF-FTBISJDPSA-N. The full InChI is InChI=1S/C33H27BrClFN2O2.C25H18BrClFNO3/c1-21-8-16-31(29-18-25(34)11-17-32(29)40-20-23-9-12-26(36)13-10-23)38(21)27-14-15-30(35)28(19-27)33(39)37-22(2)24-6-4-3-5-7-24;1-15-2-10-23(29(15)19-8-9-22(27)20(13-19)25(30)31)21-12-17(26)5-11-24(21)32-14-16-3-6-18(28)7-4-16/h3-19,22H,20H2,1-2H3,(H,37,39);2-13H,14H2,1H3,(H,30,31)/t22-;/m0./s1.
What are the key properties of 5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chlorobenzoic acid;5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chloro-N-[(1S)-1-phenylethyl]benzamide?
5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chlorobenzoic acid;5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chloro-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 1132.72 g/mol, XLogP of 16.36, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chlorobenzoic acid;5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chloro-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 161311104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).