About 2-[2-[1-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]benzimidazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
2-[2-[1-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]benzimidazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 153405926) has the molecular formula C31H26F3N7O
and a molecular weight of 569.59 g/mol. Its IUPAC name is 2-[2-[1-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]benzimidazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
Molecular Properties
| Compound Name | 2-[2-[1-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]benzimidazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide |
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| PubChem CID | 153405926 |
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| Molecular Formula | C31H26F3N7O |
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| Molecular Weight | 569.59 g/mol |
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| Exact Mass | 569.22 |
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| IUPAC Name | 2-[2-[1-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]benzimidazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide |
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| SMILES | CN1CCC(n2cc(-n3cnc4cc(C#Cc5ccccc5C(=O)Nc5cc(C(F)(F)F)ccn5)ccc43)cn2)CC1 |
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| InChI | InChI=1S/C31H26F3N7O/c1-39-14-11-24(12-15-39)41-19-25(18-37-41)40-20-36-27-16-21(7-9-28(27)40)6-8-22-4-2-3-5-26(22)30(42)38-29-17-23(10-13-35-29)31(32,33)34/h2-5,7,9-10,13,16-20,24H,11-12,14-15H2,1H3,(H,35,38,42) |
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| InChIKey | MFQWMJGIVLMWMX-UHFFFAOYSA-N |
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| XLogP | 5.55 |
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| TPSA | 80.87 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 569.59 |
| LogP ≤ 5 | 5.55 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[1-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]benzimidazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 2-[2-[1-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]benzimidazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 153405926) is 2-[2-[1-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]benzimidazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 2-[2-[1-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]benzimidazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 2-[2-[1-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]benzimidazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CN1CCC(n2cc(-n3cnc4cc(C#Cc5ccccc5C(=O)Nc5cc(C(F)(F)F)ccn5)ccc43)cn2)CC1.
What is the InChIKey of 2-[2-[1-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]benzimidazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is MFQWMJGIVLMWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N7O/c1-39-14-11-24(12-15-39)41-19-25(18-37-41)40-20-36-27-16-21(7-9-28(27)40)6-8-22-4-2-3-5-26(22)30(42)38-29-17-23(10-13-35-29)31(32,33)34/h2-5,7,9-10,13,16-20,24H,11-12,14-15H2,1H3,(H,35,38,42).
What are the key properties of 2-[2-[1-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]benzimidazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
2-[2-[1-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]benzimidazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 569.59 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]benzimidazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 153405926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).