About N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]prop-2-enamide
N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]prop-2-enamide (PubChem CID 129064263) has the molecular formula C29H34FN5O2
and a molecular weight of 503.62 g/mol. Its IUPAC name is N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]prop-2-enamide |
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| PubChem CID | 129064263 |
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| Molecular Formula | C29H34FN5O2 |
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| Molecular Weight | 503.62 g/mol |
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| Exact Mass | 503.27 |
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| IUPAC Name | N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1cccc(Nc2cc(Nc3ccc(C4CCN(CCF)CC4)cc3OC)ncc2C)c1 |
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| InChI | InChI=1S/C29H34FN5O2/c1-4-29(36)33-24-7-5-6-23(17-24)32-26-18-28(31-19-20(26)2)34-25-9-8-22(16-27(25)37-3)21-10-13-35(14-11-21)15-12-30/h4-9,16-19,21H,1,10-15H2,2-3H3,(H,33,36)(H2,31,32,34) |
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| InChIKey | JAKIDACTXPRRFN-UHFFFAOYSA-N |
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| XLogP | 6.16 |
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| TPSA | 78.52 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 503.62 |
| LogP ≤ 5 | 6.16 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]prop-2-enamide (CID 129064263) is N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2cc(Nc3ccc(C4CCN(CCF)CC4)cc3OC)ncc2C)c1.
What is the InChIKey of N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]prop-2-enamide?
The InChIKey is JAKIDACTXPRRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O2/c1-4-29(36)33-24-7-5-6-23(17-24)32-26-18-28(31-19-20(26)2)34-25-9-8-22(16-27(25)37-3)21-10-13-35(14-11-21)15-12-30/h4-9,16-19,21H,1,10-15H2,2-3H3,(H,33,36)(H2,31,32,34).
What are the key properties of N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]prop-2-enamide has a molecular weight of 503.62 g/mol, XLogP of 6.16, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 129064263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).