About N-[4-methyl-3-[5-morpholin-4-yl-6-(2-piperidin-4-ylethynyl)-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
N-[4-methyl-3-[5-morpholin-4-yl-6-(2-piperidin-4-ylethynyl)-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 163255683) has the molecular formula C30H30F3N5O2
and a molecular weight of 549.60 g/mol. Its IUPAC name is N-[4-methyl-3-[5-morpholin-4-yl-6-(2-piperidin-4-ylethynyl)-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
Molecular Properties
| Compound Name | N-[4-methyl-3-[5-morpholin-4-yl-6-(2-piperidin-4-ylethynyl)-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide |
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| PubChem CID | 163255683 |
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| Molecular Formula | C30H30F3N5O2 |
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| Molecular Weight | 549.60 g/mol |
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| Exact Mass | 549.24 |
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| IUPAC Name | N-[4-methyl-3-[5-morpholin-4-yl-6-(2-piperidin-4-ylethynyl)-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide |
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| SMILES | Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(C#CC2CCNCC2)c(N2CCOCC2)c1 |
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| InChI | InChI=1S/C30H30F3N5O2/c1-20-2-4-24(37-29(39)22-8-11-35-28(17-22)30(31,32)33)18-25(20)23-16-27(38-12-14-40-15-13-38)26(36-19-23)5-3-21-6-9-34-10-7-21/h2,4,8,11,16-19,21,34H,6-7,9-10,12-15H2,1H3,(H,37,39) |
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| InChIKey | WWFHGZABFVJNTJ-UHFFFAOYSA-N |
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| XLogP | 4.91 |
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| TPSA | 79.38 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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 549.60 |
| LogP ≤ 5 | 4.91 |
| 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-[4-methyl-3-[5-morpholin-4-yl-6-(2-piperidin-4-ylethynyl)-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[4-methyl-3-[5-morpholin-4-yl-6-(2-piperidin-4-ylethynyl)-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 163255683) is N-[4-methyl-3-[5-morpholin-4-yl-6-(2-piperidin-4-ylethynyl)-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[5-morpholin-4-yl-6-(2-piperidin-4-ylethynyl)-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[4-methyl-3-[5-morpholin-4-yl-6-(2-piperidin-4-ylethynyl)-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(C#CC2CCNCC2)c(N2CCOCC2)c1.
What is the InChIKey of N-[4-methyl-3-[5-morpholin-4-yl-6-(2-piperidin-4-ylethynyl)-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is WWFHGZABFVJNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O2/c1-20-2-4-24(37-29(39)22-8-11-35-28(17-22)30(31,32)33)18-25(20)23-16-27(38-12-14-40-15-13-38)26(36-19-23)5-3-21-6-9-34-10-7-21/h2,4,8,11,16-19,21,34H,6-7,9-10,12-15H2,1H3,(H,37,39).
What are the key properties of N-[4-methyl-3-[5-morpholin-4-yl-6-(2-piperidin-4-ylethynyl)-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[4-methyl-3-[5-morpholin-4-yl-6-(2-piperidin-4-ylethynyl)-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 549.60 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[5-morpholin-4-yl-6-(2-piperidin-4-ylethynyl)-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 163255683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).