About N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-[2-(4-fluorophenyl)imidazol-1-yl]-2-pyridinyl]amino]phenyl]prop-2-enamide
N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-[2-(4-fluorophenyl)imidazol-1-yl]-2-pyridinyl]amino]phenyl]prop-2-enamide (PubChem CID 162512878) has the molecular formula C30H32FN7O
and a molecular weight of 525.63 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-[2-(4-fluorophenyl)imidazol-1-yl]-2-pyridinyl]amino]phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-[2-(4-fluorophenyl)imidazol-1-yl]-2-pyridinyl]amino]phenyl]prop-2-enamide |
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| PubChem CID | 162512878 |
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| Molecular Formula | C30H32FN7O |
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| Molecular Weight | 525.63 g/mol |
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| Exact Mass | 525.27 |
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| IUPAC Name | N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-[2-(4-fluorophenyl)imidazol-1-yl]-2-pyridinyl]amino]phenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1cc(Nc2cc(-n3ccnc3-c3ccc(F)cc3)ccn2)ccc1N1CCC(N(C)C)CC1 |
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| InChI | InChI=1S/C30H32FN7O/c1-4-29(39)35-26-19-23(9-10-27(26)37-16-12-24(13-17-37)36(2)3)34-28-20-25(11-14-32-28)38-18-15-33-30(38)21-5-7-22(31)8-6-21/h4-11,14-15,18-20,24H,1,12-13,16-17H2,2-3H3,(H,32,34)(H,35,39) |
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| InChIKey | IWDLFUTZOWMUOL-UHFFFAOYSA-N |
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| XLogP | 5.47 |
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| TPSA | 78.32 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 525.63 |
| LogP ≤ 5 | 5.47 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-[2-(4-fluorophenyl)imidazol-1-yl]-2-pyridinyl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-[2-(4-fluorophenyl)imidazol-1-yl]-2-pyridinyl]amino]phenyl]prop-2-enamide (CID 162512878) is N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-[2-(4-fluorophenyl)imidazol-1-yl]-2-pyridinyl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-[2-(4-fluorophenyl)imidazol-1-yl]-2-pyridinyl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-[2-(4-fluorophenyl)imidazol-1-yl]-2-pyridinyl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(-n3ccnc3-c3ccc(F)cc3)ccn2)ccc1N1CCC(N(C)C)CC1.
What is the InChIKey of N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-[2-(4-fluorophenyl)imidazol-1-yl]-2-pyridinyl]amino]phenyl]prop-2-enamide?
The InChIKey is IWDLFUTZOWMUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN7O/c1-4-29(39)35-26-19-23(9-10-27(26)37-16-12-24(13-17-37)36(2)3)34-28-20-25(11-14-32-28)38-18-15-33-30(38)21-5-7-22(31)8-6-21/h4-11,14-15,18-20,24H,1,12-13,16-17H2,2-3H3,(H,32,34)(H,35,39).
What are the key properties of N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-[2-(4-fluorophenyl)imidazol-1-yl]-2-pyridinyl]amino]phenyl]prop-2-enamide?
N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-[2-(4-fluorophenyl)imidazol-1-yl]-2-pyridinyl]amino]phenyl]prop-2-enamide has a molecular weight of 525.63 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-[2-(4-fluorophenyl)imidazol-1-yl]-2-pyridinyl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 162512878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).