About 3-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-(2-hydroxyethyl)benzamide
3-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-(2-hydroxyethyl)benzamide (PubChem CID 66992129) has the molecular formula C31H30FN5O5
and a molecular weight of 571.61 g/mol. Its IUPAC name is 3-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-(2-hydroxyethyl)benzamide.
Molecular Properties
| Compound Name | 3-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-(2-hydroxyethyl)benzamide |
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| PubChem CID | 66992129 |
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| Molecular Formula | C31H30FN5O5 |
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| Molecular Weight | 571.61 g/mol |
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| Exact Mass | 571.22 |
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| IUPAC Name | 3-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-(2-hydroxyethyl)benzamide |
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| SMILES | CNC(C)C(=O)Nc1ccc(-c2cccc(C(=O)NCCO)c2)n(Cc2cncc(C(=O)c3ccc(F)cc3)c2)c1=O |
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| InChI | InChI=1S/C31H30FN5O5/c1-19(33-2)29(40)36-26-10-11-27(22-4-3-5-23(15-22)30(41)35-12-13-38)37(31(26)42)18-20-14-24(17-34-16-20)28(39)21-6-8-25(32)9-7-21/h3-11,14-17,19,33,38H,12-13,18H2,1-2H3,(H,35,41)(H,36,40) |
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| InChIKey | WDOZTLBCVYWCNM-UHFFFAOYSA-N |
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| XLogP | 2.60 |
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| TPSA | 142.42 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 571.61 |
| LogP ≤ 5 | 2.60 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 3-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-(2-hydroxyethyl)benzamide?
The IUPAC name of 3-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-(2-hydroxyethyl)benzamide (CID 66992129) is 3-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-(2-hydroxyethyl)benzamide.
What is the SMILES notation for 3-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-(2-hydroxyethyl)benzamide?
The canonical SMILES for 3-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-(2-hydroxyethyl)benzamide is CNC(C)C(=O)Nc1ccc(-c2cccc(C(=O)NCCO)c2)n(Cc2cncc(C(=O)c3ccc(F)cc3)c2)c1=O.
What is the InChIKey of 3-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-(2-hydroxyethyl)benzamide?
The InChIKey is WDOZTLBCVYWCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O5/c1-19(33-2)29(40)36-26-10-11-27(22-4-3-5-23(15-22)30(41)35-12-13-38)37(31(26)42)18-20-14-24(17-34-16-20)28(39)21-6-8-25(32)9-7-21/h3-11,14-17,19,33,38H,12-13,18H2,1-2H3,(H,35,41)(H,36,40).
What are the key properties of 3-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-(2-hydroxyethyl)benzamide?
3-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-(2-hydroxyethyl)benzamide has a molecular weight of 571.61 g/mol, XLogP of 2.60, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 66992129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).