About N-[5-[3-[(2-methoxyphenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide
N-[5-[3-[(2-methoxyphenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide (PubChem CID 171351724) has the molecular formula C31H33N7O2
and a molecular weight of 535.65 g/mol. Its IUPAC name is N-[5-[3-[(2-methoxyphenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide.
Molecular Properties
| Compound Name | N-[5-[3-[(2-methoxyphenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide |
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| PubChem CID | 171351724 |
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| Molecular Formula | C31H33N7O2 |
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| Molecular Weight | 535.65 g/mol |
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| Exact Mass | 535.27 |
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| IUPAC Name | N-[5-[3-[(2-methoxyphenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide |
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| SMILES | COc1ccccc1Cn1cnc2ccc(-c3cc(NC(=O)c4ccc(NC5CCN(C)CC5)cc4)n[nH]3)cc21 |
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| InChI | InChI=1S/C31H33N7O2/c1-37-15-13-25(14-16-37)33-24-10-7-21(8-11-24)31(39)34-30-18-27(35-36-30)22-9-12-26-28(17-22)38(20-32-26)19-23-5-3-4-6-29(23)40-2/h3-12,17-18,20,25,33H,13-16,19H2,1-2H3,(H2,34,35,36,39) |
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| InChIKey | QUSBXROTNHOPCN-UHFFFAOYSA-N |
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| XLogP | 5.24 |
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| TPSA | 100.10 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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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 | 535.65 |
| LogP ≤ 5 | 5.24 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[5-[3-[(2-methoxyphenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide?
The IUPAC name of N-[5-[3-[(2-methoxyphenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide (CID 171351724) is N-[5-[3-[(2-methoxyphenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide.
What is the SMILES notation for N-[5-[3-[(2-methoxyphenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide?
The canonical SMILES for N-[5-[3-[(2-methoxyphenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide is COc1ccccc1Cn1cnc2ccc(-c3cc(NC(=O)c4ccc(NC5CCN(C)CC5)cc4)n[nH]3)cc21.
What is the InChIKey of N-[5-[3-[(2-methoxyphenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide?
The InChIKey is QUSBXROTNHOPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O2/c1-37-15-13-25(14-16-37)33-24-10-7-21(8-11-24)31(39)34-30-18-27(35-36-30)22-9-12-26-28(17-22)38(20-32-26)19-23-5-3-4-6-29(23)40-2/h3-12,17-18,20,25,33H,13-16,19H2,1-2H3,(H2,34,35,36,39).
What are the key properties of N-[5-[3-[(2-methoxyphenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide?
N-[5-[3-[(2-methoxyphenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide has a molecular weight of 535.65 g/mol, XLogP of 5.24, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[(2-methoxyphenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide is sourced from PubChem (CID 171351724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).