About N-[3-[1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]piperidin-4-yl]-2-methylpropyl]-2-hydroxybenzamide
N-[3-[1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]piperidin-4-yl]-2-methylpropyl]-2-hydroxybenzamide (PubChem CID 155208780) has the molecular formula C25H27ClFN5O3
and a molecular weight of 499.97 g/mol. Its IUPAC name is N-[3-[1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]piperidin-4-yl]-2-methylpropyl]-2-hydroxybenzamide.
Molecular Properties
| Compound Name | N-[3-[1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]piperidin-4-yl]-2-methylpropyl]-2-hydroxybenzamide |
|---|
| PubChem CID | 155208780 |
|---|
| Molecular Formula | C25H27ClFN5O3 |
|---|
| Molecular Weight | 499.97 g/mol |
|---|
| Exact Mass | 499.18 |
|---|
| IUPAC Name | N-[3-[1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]piperidin-4-yl]-2-methylpropyl]-2-hydroxybenzamide |
|---|
| SMILES | CC(CNC(=O)c1ccccc1O)CC1CCN(c2nc(-c3ccnc(F)c3)[nH]c(=O)c2Cl)CC1 |
|---|
| InChI | InChI=1S/C25H27ClFN5O3/c1-15(14-29-24(34)18-4-2-3-5-19(18)33)12-16-7-10-32(11-8-16)23-21(26)25(35)31-22(30-23)17-6-9-28-20(27)13-17/h2-6,9,13,15-16,33H,7-8,10-12,14H2,1H3,(H,29,34)(H,30,31,35) |
|---|
| InChIKey | CDCMWSILVDOJTM-UHFFFAOYSA-N |
|---|
| XLogP | 4.00 |
|---|
| TPSA | 111.21 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 499.97 |
| LogP ≤ 5 | 4.00 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
|---|
Analyze N-[3-[1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]piperidin-4-yl]-2-methylpropyl]-2-hydroxybenzamide 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 N-[3-[1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]piperidin-4-yl]-2-methylpropyl]-2-hydroxybenzamide?
The IUPAC name of N-[3-[1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]piperidin-4-yl]-2-methylpropyl]-2-hydroxybenzamide (CID 155208780) is N-[3-[1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]piperidin-4-yl]-2-methylpropyl]-2-hydroxybenzamide.
What is the SMILES notation for N-[3-[1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]piperidin-4-yl]-2-methylpropyl]-2-hydroxybenzamide?
The canonical SMILES for N-[3-[1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]piperidin-4-yl]-2-methylpropyl]-2-hydroxybenzamide is CC(CNC(=O)c1ccccc1O)CC1CCN(c2nc(-c3ccnc(F)c3)[nH]c(=O)c2Cl)CC1.
What is the InChIKey of N-[3-[1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]piperidin-4-yl]-2-methylpropyl]-2-hydroxybenzamide?
The InChIKey is CDCMWSILVDOJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN5O3/c1-15(14-29-24(34)18-4-2-3-5-19(18)33)12-16-7-10-32(11-8-16)23-21(26)25(35)31-22(30-23)17-6-9-28-20(27)13-17/h2-6,9,13,15-16,33H,7-8,10-12,14H2,1H3,(H,29,34)(H,30,31,35).
What are the key properties of N-[3-[1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]piperidin-4-yl]-2-methylpropyl]-2-hydroxybenzamide?
N-[3-[1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]piperidin-4-yl]-2-methylpropyl]-2-hydroxybenzamide has a molecular weight of 499.97 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]piperidin-4-yl]-2-methylpropyl]-2-hydroxybenzamide is sourced from PubChem (CID 155208780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).