About [4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone (PubChem CID 11854448) has the molecular formula C30H34ClN7O
and a molecular weight of 544.10 g/mol. Its IUPAC name is [4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone.
Molecular Properties
| Compound Name | [4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone |
|---|
| PubChem CID | 11854448 |
|---|
| Molecular Formula | C30H34ClN7O |
|---|
| Molecular Weight | 544.10 g/mol |
|---|
| Exact Mass | 543.25 |
|---|
| IUPAC Name | [4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone |
|---|
| SMILES | CC[C@H]1CN(c2ncc(-c3ncc[nH]3)cc2Cl)CCN1C1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1 |
|---|
| InChI | InChI=1S/C30H34ClN7O/c1-2-24-21-37(29-27(31)19-23(20-34-29)28-32-11-12-33-28)17-18-38(24)26-9-15-36(16-10-26)30(39)22-5-7-25(8-6-22)35-13-3-4-14-35/h3-8,11-14,19-20,24,26H,2,9-10,15-18,21H2,1H3,(H,32,33)/t24-/m0/s1 |
|---|
| InChIKey | IYUFCNODJBCVEL-DEOSSOPVSA-N |
|---|
| XLogP | 5.12 |
|---|
| TPSA | 73.29 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 544.10 |
| LogP ≤ 5 | 5.12 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze [4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-pyrrol-1-ylphenyl)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 [4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone?
The IUPAC name of [4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone (CID 11854448) is [4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone.
What is the SMILES notation for [4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone?
The canonical SMILES for [4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone is CC[C@H]1CN(c2ncc(-c3ncc[nH]3)cc2Cl)CCN1C1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1.
What is the InChIKey of [4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone?
The InChIKey is IYUFCNODJBCVEL-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H34ClN7O/c1-2-24-21-37(29-27(31)19-23(20-34-29)28-32-11-12-33-28)17-18-38(24)26-9-15-36(16-10-26)30(39)22-5-7-25(8-6-22)35-13-3-4-14-35/h3-8,11-14,19-20,24,26H,2,9-10,15-18,21H2,1H3,(H,32,33)/t24-/m0/s1.
What are the key properties of [4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone?
[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone has a molecular weight of 544.10 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone is sourced from PubChem (CID 11854448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).