About [3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid
[3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid (PubChem CID 68761220) has the molecular formula C27H25ClFN5O3
and a molecular weight of 521.98 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid.
Molecular Properties
| Compound Name | [3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid |
|---|
| PubChem CID | 68761220 |
|---|
| Molecular Formula | C27H25ClFN5O3 |
|---|
| Molecular Weight | 521.98 g/mol |
|---|
| Exact Mass | 521.16 |
|---|
| IUPAC Name | [3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid |
|---|
| SMILES | O=C(O)NC(Cc1ccc(Cl)cc1)C(=O)N1CCN(c2c(-c3cccc(F)c3)cnc3[nH]ccc23)CC1 |
|---|
| InChI | InChI=1S/C27H25ClFN5O3/c28-19-6-4-17(5-7-19)14-23(32-27(36)37)26(35)34-12-10-33(11-13-34)24-21-8-9-30-25(21)31-16-22(24)18-2-1-3-20(29)15-18/h1-9,15-16,23,32H,10-14H2,(H,30,31)(H,36,37) |
|---|
| InChIKey | JESLLENFDZJTBD-UHFFFAOYSA-N |
|---|
| XLogP | 4.55 |
|---|
| TPSA | 101.56 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 521.98 |
| LogP ≤ 5 | 4.55 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Analyze [3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid 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 [3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid (CID 68761220) is [3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid is O=C(O)NC(Cc1ccc(Cl)cc1)C(=O)N1CCN(c2c(-c3cccc(F)c3)cnc3[nH]ccc23)CC1.
What is the InChIKey of [3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is JESLLENFDZJTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN5O3/c28-19-6-4-17(5-7-19)14-23(32-27(36)37)26(35)34-12-10-33(11-13-34)24-21-8-9-30-25(21)31-16-22(24)18-2-1-3-20(29)15-18/h1-9,15-16,23,32H,10-14H2,(H,30,31)(H,36,37).
What are the key properties of [3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid?
[3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 521.98 g/mol, XLogP of 4.55, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 68761220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).