About N-[3-[2-(3-aminoprop-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
N-[3-[2-(3-aminoprop-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 163255672) has the molecular formula C26H24F3N5O2
and a molecular weight of 495.51 g/mol. Its IUPAC name is N-[3-[2-(3-aminoprop-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
Molecular Properties
| Compound Name | N-[3-[2-(3-aminoprop-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide |
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| PubChem CID | 163255672 |
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| Molecular Formula | C26H24F3N5O2 |
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| Molecular Weight | 495.51 g/mol |
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| Exact Mass | 495.19 |
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| IUPAC Name | N-[3-[2-(3-aminoprop-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)nc(N2CCOCC2)c1 |
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| InChI | InChI=1S/C26H24F3N5O2/c1-17-4-5-21(33-25(35)18-6-8-31-23(14-18)26(27,28)29)16-22(17)19-13-20(3-2-7-30)32-24(15-19)34-9-11-36-12-10-34/h4-6,8,13-16H,7,9-12,30H2,1H3,(H,33,35) |
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| InChIKey | NEPQIFKODBASIC-UHFFFAOYSA-N |
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| XLogP | 3.87 |
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| TPSA | 93.37 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 36 |
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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 | 495.51 |
| LogP ≤ 5 | 3.87 |
| H-Bond Donors ≤ 5 | 2 |
| 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-aminoprop-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[2-(3-aminoprop-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 163255672) is N-[3-[2-(3-aminoprop-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-aminoprop-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[2-(3-aminoprop-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)nc(N2CCOCC2)c1.
What is the InChIKey of N-[3-[2-(3-aminoprop-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is NEPQIFKODBASIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O2/c1-17-4-5-21(33-25(35)18-6-8-31-23(14-18)26(27,28)29)16-22(17)19-13-20(3-2-7-30)32-24(15-19)34-9-11-36-12-10-34/h4-6,8,13-16H,7,9-12,30H2,1H3,(H,33,35).
What are the key properties of N-[3-[2-(3-aminoprop-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[3-[2-(3-aminoprop-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 495.51 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3-aminoprop-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 163255672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).