About N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 67004198) has the molecular formula C38H34F3N5O2
and a molecular weight of 649.72 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide |
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| PubChem CID | 67004198 |
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| Molecular Formula | C38H34F3N5O2 |
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| Molecular Weight | 649.72 g/mol |
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| Exact Mass | 649.27 |
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| IUPAC Name | N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide |
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| SMILES | Cn1nccc1CC(C(=O)N1CCc2ccccc2C1)N(Cc1ccc(-c2ccncc2)cc1)C(=O)C=Cc1ccc(C(F)(F)F)cc1 |
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| InChI | InChI=1S/C38H34F3N5O2/c1-44-34(18-22-43-44)24-35(37(48)45-23-19-29-4-2-3-5-32(29)26-45)46(25-28-6-11-30(12-7-28)31-16-20-42-21-17-31)36(47)15-10-27-8-13-33(14-9-27)38(39,40)41/h2-18,20-22,35H,19,23-26H2,1H3 |
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| InChIKey | GWJOJZOLRHLZCV-UHFFFAOYSA-N |
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| XLogP | 6.74 |
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| TPSA | 71.33 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 649.72 |
| LogP ≤ 5 | 6.74 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 67004198) is N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is Cn1nccc1CC(C(=O)N1CCc2ccccc2C1)N(Cc1ccc(-c2ccncc2)cc1)C(=O)C=Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is GWJOJZOLRHLZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34F3N5O2/c1-44-34(18-22-43-44)24-35(37(48)45-23-19-29-4-2-3-5-32(29)26-45)46(25-28-6-11-30(12-7-28)31-16-20-42-21-17-31)36(47)15-10-27-8-13-33(14-9-27)38(39,40)41/h2-18,20-22,35H,19,23-26H2,1H3.
What are the key properties of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 649.72 g/mol, XLogP of 6.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 67004198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).