About 5-[6-[4-[5-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-2-cyclopentyl-1H-imidazole
5-[6-[4-[5-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-2-cyclopentyl-1H-imidazole (PubChem CID 58501732) has the molecular formula C32H31ClN4
and a molecular weight of 507.08 g/mol. Its IUPAC name is 5-[6-[4-[5-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-2-cyclopentyl-1H-imidazole.
Molecular Properties
| Compound Name | 5-[6-[4-[5-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-2-cyclopentyl-1H-imidazole |
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| PubChem CID | 58501732 |
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| Molecular Formula | C32H31ClN4 |
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| Molecular Weight | 507.08 g/mol |
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| Exact Mass | 506.22 |
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| IUPAC Name | 5-[6-[4-[5-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-2-cyclopentyl-1H-imidazole |
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| SMILES | ClC1=C(c2ccc(-c3ccc4cc(-c5cnc(C6CCCC6)[nH]5)ccc4c3)cc2)CC([C@@H]2CCCN2)=N1 |
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| InChI | InChI=1S/C32H31ClN4/c33-31-27(18-29(36-31)28-6-3-15-34-28)21-9-7-20(8-10-21)23-11-12-25-17-26(14-13-24(25)16-23)30-19-35-32(37-30)22-4-1-2-5-22/h7-14,16-17,19,22,28,34H,1-6,15,18H2,(H,35,37)/t28-/m0/s1 |
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| InChIKey | HMSOCDZQBSBZKK-NDEPHWFRSA-N |
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| XLogP | 8.06 |
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| TPSA | 53.07 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 507.08 |
| LogP ≤ 5 | 8.06 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N-C-halo', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[6-[4-[5-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-2-cyclopentyl-1H-imidazole?
The IUPAC name of 5-[6-[4-[5-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-2-cyclopentyl-1H-imidazole (CID 58501732) is 5-[6-[4-[5-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-2-cyclopentyl-1H-imidazole.
What is the SMILES notation for 5-[6-[4-[5-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-2-cyclopentyl-1H-imidazole?
The canonical SMILES for 5-[6-[4-[5-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-2-cyclopentyl-1H-imidazole is ClC1=C(c2ccc(-c3ccc4cc(-c5cnc(C6CCCC6)[nH]5)ccc4c3)cc2)CC([C@@H]2CCCN2)=N1.
What is the InChIKey of 5-[6-[4-[5-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-2-cyclopentyl-1H-imidazole?
The InChIKey is HMSOCDZQBSBZKK-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H31ClN4/c33-31-27(18-29(36-31)28-6-3-15-34-28)21-9-7-20(8-10-21)23-11-12-25-17-26(14-13-24(25)16-23)30-19-35-32(37-30)22-4-1-2-5-22/h7-14,16-17,19,22,28,34H,1-6,15,18H2,(H,35,37)/t28-/m0/s1.
What are the key properties of 5-[6-[4-[5-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-2-cyclopentyl-1H-imidazole?
5-[6-[4-[5-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-2-cyclopentyl-1H-imidazole has a molecular weight of 507.08 g/mol, XLogP of 8.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4-[5-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-2-cyclopentyl-1H-imidazole is sourced from PubChem (CID 58501732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).