About 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(dimethylamino)ethoxy]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(dimethylamino)ethoxy]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide (PubChem CID 67476237) has the molecular formula C29H26F2N4O3
and a molecular weight of 516.55 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(dimethylamino)ethoxy]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide.
Molecular Properties
| Compound Name | 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(dimethylamino)ethoxy]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide |
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| PubChem CID | 67476237 |
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| Molecular Formula | C29H26F2N4O3 |
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| Molecular Weight | 516.55 g/mol |
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| Exact Mass | 516.20 |
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| IUPAC Name | 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(dimethylamino)ethoxy]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide |
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| SMILES | CN(C)CCOc1ccnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc12 |
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| InChI | InChI=1S/C29H26F2N4O3/c1-34(2)15-16-38-27-11-13-32-26-10-8-20(17-23(26)27)5-3-12-33-28(36)22-6-4-14-35(29(22)37)19-21-7-9-24(30)25(31)18-21/h4,6-11,13-14,17-18H,12,15-16,19H2,1-2H3,(H,33,36) |
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| InChIKey | HBCJLLWUCUHIEN-UHFFFAOYSA-N |
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| XLogP | 3.44 |
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| TPSA | 76.46 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 516.55 |
| LogP ≤ 5 | 3.44 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(dimethylamino)ethoxy]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(dimethylamino)ethoxy]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide (CID 67476237) is 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(dimethylamino)ethoxy]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(dimethylamino)ethoxy]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(dimethylamino)ethoxy]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide is CN(C)CCOc1ccnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc12.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(dimethylamino)ethoxy]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?
The InChIKey is HBCJLLWUCUHIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N4O3/c1-34(2)15-16-38-27-11-13-32-26-10-8-20(17-23(26)27)5-3-12-33-28(36)22-6-4-14-35(29(22)37)19-21-7-9-24(30)25(31)18-21/h4,6-11,13-14,17-18H,12,15-16,19H2,1-2H3,(H,33,36).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(dimethylamino)ethoxy]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(dimethylamino)ethoxy]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide has a molecular weight of 516.55 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(dimethylamino)ethoxy]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 67476237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).