About [1-(4-fluorophenyl)-5-[1-[[6-(hydroxymethyl)-3-pyridinyl]methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone
[1-(4-fluorophenyl)-5-[1-[[6-(hydroxymethyl)-3-pyridinyl]methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone (PubChem CID 67976228) has the molecular formula C32H34FN5O2
and a molecular weight of 539.66 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-5-[1-[[6-(hydroxymethyl)-3-pyridinyl]methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone.
Molecular Properties
| Compound Name | [1-(4-fluorophenyl)-5-[1-[[6-(hydroxymethyl)-3-pyridinyl]methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone |
|---|
| PubChem CID | 67976228 |
|---|
| Molecular Formula | C32H34FN5O2 |
|---|
| Molecular Weight | 539.66 g/mol |
|---|
| Exact Mass | 539.27 |
|---|
| IUPAC Name | [1-(4-fluorophenyl)-5-[1-[[6-(hydroxymethyl)-3-pyridinyl]methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone |
|---|
| SMILES | O=C(c1cnn(-c2ccc(F)cc2)c1C1CCN(Cc2ccc(CO)nc2)CC1)N1CC[C@H](c2ccccc2)C1 |
|---|
| InChI | InChI=1S/C32H34FN5O2/c33-27-7-10-29(11-8-27)38-31(25-12-15-36(16-13-25)20-23-6-9-28(22-39)34-18-23)30(19-35-38)32(40)37-17-14-26(21-37)24-4-2-1-3-5-24/h1-11,18-19,25-26,39H,12-17,20-22H2/t26-/m0/s1 |
|---|
| InChIKey | UJCYAEXYXBHKGL-SANMLTNESA-N |
|---|
| XLogP | 4.91 |
|---|
| TPSA | 74.49 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 539.66 |
| LogP ≤ 5 | 4.91 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze [1-(4-fluorophenyl)-5-[1-[[6-(hydroxymethyl)-3-pyridinyl]methyl]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-[[6-(hydroxymethyl)-3-pyridinyl]methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone?
The IUPAC name of [1-(4-fluorophenyl)-5-[1-[[6-(hydroxymethyl)-3-pyridinyl]methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone (CID 67976228) is [1-(4-fluorophenyl)-5-[1-[[6-(hydroxymethyl)-3-pyridinyl]methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(4-fluorophenyl)-5-[1-[[6-(hydroxymethyl)-3-pyridinyl]methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(4-fluorophenyl)-5-[1-[[6-(hydroxymethyl)-3-pyridinyl]methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone is O=C(c1cnn(-c2ccc(F)cc2)c1C1CCN(Cc2ccc(CO)nc2)CC1)N1CC[C@H](c2ccccc2)C1.
What is the InChIKey of [1-(4-fluorophenyl)-5-[1-[[6-(hydroxymethyl)-3-pyridinyl]methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone?
The InChIKey is UJCYAEXYXBHKGL-SANMLTNESA-N. The full InChI is InChI=1S/C32H34FN5O2/c33-27-7-10-29(11-8-27)38-31(25-12-15-36(16-13-25)20-23-6-9-28(22-39)34-18-23)30(19-35-38)32(40)37-17-14-26(21-37)24-4-2-1-3-5-24/h1-11,18-19,25-26,39H,12-17,20-22H2/t26-/m0/s1.
What are the key properties of [1-(4-fluorophenyl)-5-[1-[[6-(hydroxymethyl)-3-pyridinyl]methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone?
[1-(4-fluorophenyl)-5-[1-[[6-(hydroxymethyl)-3-pyridinyl]methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone has a molecular weight of 539.66 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-5-[1-[[6-(hydroxymethyl)-3-pyridinyl]methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 67976228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).