About N-[3-[2-(3-amino-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
N-[3-[2-(3-amino-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 163255611) has the molecular formula C28H28F3N5O2
and a molecular weight of 523.56 g/mol. Its IUPAC name is N-[3-[2-(3-amino-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
Molecular Properties
| Compound Name | N-[3-[2-(3-amino-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide |
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| PubChem CID | 163255611 |
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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-amino-3-methylbut-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#CC(C)(C)N)nc(N2CCOCC2)c1 |
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| InChI | InChI=1S/C28H28F3N5O2/c1-18-4-5-21(35-26(37)19-7-9-33-24(15-19)28(29,30)31)17-23(18)20-14-22(6-8-27(2,3)32)34-25(16-20)36-10-12-38-13-11-36/h4-5,7,9,14-17H,10-13,32H2,1-3H3,(H,35,37) |
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| InChIKey | NNMYWTVZXIRDMI-UHFFFAOYSA-N |
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| XLogP | 4.65 |
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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 | 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 | 4.65 |
| 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-amino-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[2-(3-amino-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 163255611) is N-[3-[2-(3-amino-3-methylbut-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-amino-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[2-(3-amino-3-methylbut-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#CC(C)(C)N)nc(N2CCOCC2)c1.
What is the InChIKey of N-[3-[2-(3-amino-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is NNMYWTVZXIRDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O2/c1-18-4-5-21(35-26(37)19-7-9-33-24(15-19)28(29,30)31)17-23(18)20-14-22(6-8-27(2,3)32)34-25(16-20)36-10-12-38-13-11-36/h4-5,7,9,14-17H,10-13,32H2,1-3H3,(H,35,37).
What are the key properties of N-[3-[2-(3-amino-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[3-[2-(3-amino-3-methylbut-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 4.65, 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-amino-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 163255611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).