About (2S)-2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanol
(2S)-2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanol (PubChem CID 59772616) has the molecular formula C27H34Cl2N6O
and a molecular weight of 529.52 g/mol. Its IUPAC name is (2S)-2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanol.
Molecular Properties
| Compound Name | (2S)-2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanol |
|---|
| PubChem CID | 59772616 |
|---|
| Molecular Formula | C27H34Cl2N6O |
|---|
| Molecular Weight | 529.52 g/mol |
|---|
| Exact Mass | 528.22 |
|---|
| IUPAC Name | (2S)-2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanol |
|---|
| SMILES | CC[C@H]1CN(c2ncc(-c3ncc[nH]3)cc2Cl)CCN1C1CCN([C@H](CO)c2ccc(Cl)cc2)CC1 |
|---|
| InChI | InChI=1S/C27H34Cl2N6O/c1-2-22-17-34(27-24(29)15-20(16-32-27)26-30-9-10-31-26)13-14-35(22)23-7-11-33(12-8-23)25(18-36)19-3-5-21(28)6-4-19/h3-6,9-10,15-16,22-23,25,36H,2,7-8,11-14,17-18H2,1H3,(H,30,31)/t22-,25+/m0/s1 |
|---|
| InChIKey | XKCFPPKNBGMWTK-WIOPSUGQSA-N |
|---|
| XLogP | 4.88 |
|---|
| TPSA | 71.52 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 529.52 |
| LogP ≤ 5 | 4.88 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze (2S)-2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanol 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 (2S)-2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanol?
The IUPAC name of (2S)-2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanol (CID 59772616) is (2S)-2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanol.
What is the SMILES notation for (2S)-2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanol?
The canonical SMILES for (2S)-2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanol is CC[C@H]1CN(c2ncc(-c3ncc[nH]3)cc2Cl)CCN1C1CCN([C@H](CO)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (2S)-2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanol?
The InChIKey is XKCFPPKNBGMWTK-WIOPSUGQSA-N. The full InChI is InChI=1S/C27H34Cl2N6O/c1-2-22-17-34(27-24(29)15-20(16-32-27)26-30-9-10-31-26)13-14-35(22)23-7-11-33(12-8-23)25(18-36)19-3-5-21(28)6-4-19/h3-6,9-10,15-16,22-23,25,36H,2,7-8,11-14,17-18H2,1H3,(H,30,31)/t22-,25+/m0/s1.
What are the key properties of (2S)-2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanol?
(2S)-2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanol has a molecular weight of 529.52 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanol is sourced from PubChem (CID 59772616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).