About 3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-ylbenzamide
3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-ylbenzamide (PubChem CID 86567465) has the molecular formula C34H33F3N4O
and a molecular weight of 570.66 g/mol. Its IUPAC name is 3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-ylbenzamide.
Molecular Properties
| Compound Name | 3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-ylbenzamide |
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| PubChem CID | 86567465 |
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| Molecular Formula | C34H33F3N4O |
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| Molecular Weight | 570.66 g/mol |
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| Exact Mass | 570.26 |
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| IUPAC Name | 3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-ylbenzamide |
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| SMILES | CC(C)c1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2ccccc12 |
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| InChI | InChI=1S/C34H33F3N4O/c1-23(2)30-13-11-25(18-24(30)8-9-27-21-38-20-26-6-4-5-7-31(26)27)33(42)39-29-12-10-28(32(19-29)34(35,36)37)22-41-16-14-40(3)15-17-41/h4-7,10-13,18-21,23H,14-17,22H2,1-3H3,(H,39,42) |
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| InChIKey | RPVVEDPVHXGJJX-UHFFFAOYSA-N |
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| XLogP | 6.78 |
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| TPSA | 48.47 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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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 | 570.66 |
| LogP ≤ 5 | 6.78 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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 3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-ylbenzamide?
The IUPAC name of 3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-ylbenzamide (CID 86567465) is 3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-ylbenzamide.
What is the SMILES notation for 3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-ylbenzamide?
The canonical SMILES for 3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-ylbenzamide is CC(C)c1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2ccccc12.
What is the InChIKey of 3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-ylbenzamide?
The InChIKey is RPVVEDPVHXGJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N4O/c1-23(2)30-13-11-25(18-24(30)8-9-27-21-38-20-26-6-4-5-7-31(26)27)33(42)39-29-12-10-28(32(19-29)34(35,36)37)22-41-16-14-40(3)15-17-41/h4-7,10-13,18-21,23H,14-17,22H2,1-3H3,(H,39,42).
What are the key properties of 3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-ylbenzamide?
3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-ylbenzamide has a molecular weight of 570.66 g/mol, XLogP of 6.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 86567465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).