About (E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
(E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 59242146) has the molecular formula C23H26ClFN4O4
and a molecular weight of 476.94 g/mol. Its IUPAC name is (E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide.
Molecular Properties
| Compound Name | (E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide |
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| PubChem CID | 59242146 |
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| Molecular Formula | C23H26ClFN4O4 |
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| Molecular Weight | 476.94 g/mol |
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| Exact Mass | 476.16 |
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| IUPAC Name | (E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide |
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| SMILES | CN(Cc1ccc(F)cc1)C(=O)CNc1ncc(/C=C/C(=O)NOC2CCCCO2)cc1Cl |
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| InChI | InChI=1S/C23H26ClFN4O4/c1-29(15-16-5-8-18(25)9-6-16)21(31)14-27-23-19(24)12-17(13-26-23)7-10-20(30)28-33-22-4-2-3-11-32-22/h5-10,12-13,22H,2-4,11,14-15H2,1H3,(H,26,27)(H,28,30)/b10-7+ |
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| InChIKey | NKKVRBOOFHIOEW-JXMROGBWSA-N |
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| XLogP | 3.53 |
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| TPSA | 92.79 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 476.94 |
| LogP ≤ 5 | 3.53 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide (CID 59242146) is (E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide is CN(Cc1ccc(F)cc1)C(=O)CNc1ncc(/C=C/C(=O)NOC2CCCCO2)cc1Cl.
What is the InChIKey of (E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?
The InChIKey is NKKVRBOOFHIOEW-JXMROGBWSA-N. The full InChI is InChI=1S/C23H26ClFN4O4/c1-29(15-16-5-8-18(25)9-6-16)21(31)14-27-23-19(24)12-17(13-26-23)7-10-20(30)28-33-22-4-2-3-11-32-22/h5-10,12-13,22H,2-4,11,14-15H2,1H3,(H,26,27)(H,28,30)/b10-7+.
What are the key properties of (E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?
(E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 476.94 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 59242146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).