About N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-(4-methyl-3-oxopiperazin-1-yl)benzamide
N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-(4-methyl-3-oxopiperazin-1-yl)benzamide (PubChem CID 171346658) has the molecular formula C29H25Cl2N7O2
and a molecular weight of 574.47 g/mol. Its IUPAC name is N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-(4-methyl-3-oxopiperazin-1-yl)benzamide.
Molecular Properties
| Compound Name | N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-(4-methyl-3-oxopiperazin-1-yl)benzamide |
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| PubChem CID | 171346658 |
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| Molecular Formula | C29H25Cl2N7O2 |
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| Molecular Weight | 574.47 g/mol |
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| Exact Mass | 573.14 |
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| IUPAC Name | N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-(4-methyl-3-oxopiperazin-1-yl)benzamide |
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| SMILES | CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc5ncn(Cc6c(Cl)cccc6Cl)c5c4)[nH]n3)cc2)CC1=O |
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| InChI | InChI=1S/C29H25Cl2N7O2/c1-36-11-12-37(16-28(36)39)20-8-5-18(6-9-20)29(40)33-27-14-25(34-35-27)19-7-10-24-26(13-19)38(17-32-24)15-21-22(30)3-2-4-23(21)31/h2-10,13-14,17H,11-12,15-16H2,1H3,(H2,33,34,35,40) |
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| InChIKey | KMJGIYCHQWTIJZ-UHFFFAOYSA-N |
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| XLogP | 5.31 |
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| TPSA | 99.15 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 574.47 |
| LogP ≤ 5 | 5.31 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-(4-methyl-3-oxopiperazin-1-yl)benzamide?
The IUPAC name of N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-(4-methyl-3-oxopiperazin-1-yl)benzamide (CID 171346658) is N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-(4-methyl-3-oxopiperazin-1-yl)benzamide.
What is the SMILES notation for N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-(4-methyl-3-oxopiperazin-1-yl)benzamide?
The canonical SMILES for N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-(4-methyl-3-oxopiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc5ncn(Cc6c(Cl)cccc6Cl)c5c4)[nH]n3)cc2)CC1=O.
What is the InChIKey of N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-(4-methyl-3-oxopiperazin-1-yl)benzamide?
The InChIKey is KMJGIYCHQWTIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2N7O2/c1-36-11-12-37(16-28(36)39)20-8-5-18(6-9-20)29(40)33-27-14-25(34-35-27)19-7-10-24-26(13-19)38(17-32-24)15-21-22(30)3-2-4-23(21)31/h2-10,13-14,17H,11-12,15-16H2,1H3,(H2,33,34,35,40).
What are the key properties of N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-(4-methyl-3-oxopiperazin-1-yl)benzamide?
N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-(4-methyl-3-oxopiperazin-1-yl)benzamide has a molecular weight of 574.47 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-(4-methyl-3-oxopiperazin-1-yl)benzamide is sourced from PubChem (CID 171346658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).