About N-[3-[2-[3-(dimethylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
N-[3-[2-[3-(dimethylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 163255616) has the molecular formula C28H28F3N5O2
and a molecular weight of 523.56 g/mol. Its IUPAC name is N-[3-[2-[3-(dimethylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
Molecular Properties
| Compound Name | N-[3-[2-[3-(dimethylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide |
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| PubChem CID | 163255616 |
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| Molecular Formula | C28H28F3N5O2 |
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| Molecular Weight | 523.56 g/mol |
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| Exact Mass | 523.22 |
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| IUPAC Name | N-[3-[2-[3-(dimethylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide |
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| SMILES | Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#CCN(C)C)nc(N2CCOCC2)c1 |
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| InChI | InChI=1S/C28H28F3N5O2/c1-19-6-7-23(34-27(37)20-8-9-32-25(16-20)28(29,30)31)18-24(19)21-15-22(5-4-10-35(2)3)33-26(17-21)36-11-13-38-14-12-36/h6-9,15-18H,10-14H2,1-3H3,(H,34,37) |
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| InChIKey | BDVBCCPQNYQXKE-UHFFFAOYSA-N |
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| XLogP | 4.47 |
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| TPSA | 70.59 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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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 | 523.56 |
| LogP ≤ 5 | 4.47 |
| 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 N-[3-[2-[3-(dimethylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[2-[3-(dimethylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 163255616) is N-[3-[2-[3-(dimethylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[2-[3-(dimethylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[2-[3-(dimethylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#CCN(C)C)nc(N2CCOCC2)c1.
What is the InChIKey of N-[3-[2-[3-(dimethylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is BDVBCCPQNYQXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O2/c1-19-6-7-23(34-27(37)20-8-9-32-25(16-20)28(29,30)31)18-24(19)21-15-22(5-4-10-35(2)3)33-26(17-21)36-11-13-38-14-12-36/h6-9,15-18H,10-14H2,1-3H3,(H,34,37).
What are the key properties of N-[3-[2-[3-(dimethylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[3-[2-[3-(dimethylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 523.56 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[3-(dimethylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 163255616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).