About [1-(4-fluorophenyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone
[1-(4-fluorophenyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone (PubChem CID 57407197) has the molecular formula C31H32FN5O
and a molecular weight of 509.63 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone.
Molecular Properties
| Compound Name | [1-(4-fluorophenyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone |
|---|
| PubChem CID | 57407197 |
|---|
| Molecular Formula | C31H32FN5O |
|---|
| Molecular Weight | 509.63 g/mol |
|---|
| Exact Mass | 509.26 |
|---|
| IUPAC Name | [1-(4-fluorophenyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone |
|---|
| SMILES | O=C(c1cnn(-c2ccc(F)cc2)c1C1CCN(Cc2ccccn2)CC1)N1CC[C@H](c2ccccc2)C1 |
|---|
| InChI | InChI=1S/C31H32FN5O/c32-26-9-11-28(12-10-26)37-30(24-13-17-35(18-14-24)22-27-8-4-5-16-33-27)29(20-34-37)31(38)36-19-15-25(21-36)23-6-2-1-3-7-23/h1-12,16,20,24-25H,13-15,17-19,21-22H2/t25-/m0/s1 |
|---|
| InChIKey | YUXLYIHIISYDLJ-VWLOTQADSA-N |
|---|
| XLogP | 5.42 |
|---|
| TPSA | 54.26 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 509.63 |
| LogP ≤ 5 | 5.42 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze [1-(4-fluorophenyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone 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 [1-(4-fluorophenyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone?
The IUPAC name of [1-(4-fluorophenyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone (CID 57407197) is [1-(4-fluorophenyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(4-fluorophenyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(4-fluorophenyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone is O=C(c1cnn(-c2ccc(F)cc2)c1C1CCN(Cc2ccccn2)CC1)N1CC[C@H](c2ccccc2)C1.
What is the InChIKey of [1-(4-fluorophenyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone?
The InChIKey is YUXLYIHIISYDLJ-VWLOTQADSA-N. The full InChI is InChI=1S/C31H32FN5O/c32-26-9-11-28(12-10-26)37-30(24-13-17-35(18-14-24)22-27-8-4-5-16-33-27)29(20-34-37)31(38)36-19-15-25(21-36)23-6-2-1-3-7-23/h1-12,16,20,24-25H,13-15,17-19,21-22H2/t25-/m0/s1.
What are the key properties of [1-(4-fluorophenyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone?
[1-(4-fluorophenyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone has a molecular weight of 509.63 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 57407197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).