About N-[4-methyl-3-[2-morpholin-4-yl-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
N-[4-methyl-3-[2-morpholin-4-yl-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 163255685) has the molecular formula C29H28F3N5O2
and a molecular weight of 535.57 g/mol. Its IUPAC name is N-[4-methyl-3-[2-morpholin-4-yl-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
Molecular Properties
| Compound Name | N-[4-methyl-3-[2-morpholin-4-yl-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide |
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| PubChem CID | 163255685 |
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| Molecular Formula | C29H28F3N5O2 |
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| Molecular Weight | 535.57 g/mol |
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| Exact Mass | 535.22 |
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| IUPAC Name | N-[4-methyl-3-[2-morpholin-4-yl-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide |
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| SMILES | Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#C[C@H]2CCCN2)nc(N2CCOCC2)c1 |
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| InChI | InChI=1S/C29H28F3N5O2/c1-19-4-5-24(36-28(38)20-8-10-34-26(16-20)29(30,31)32)18-25(19)21-15-23(7-6-22-3-2-9-33-22)35-27(17-21)37-11-13-39-14-12-37/h4-5,8,10,15-18,22,33H,2-3,9,11-14H2,1H3,(H,36,38)/t22-/m1/s1 |
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| InChIKey | UMYFYRHLQNQGBK-JOCHJYFZSA-N |
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| XLogP | 4.66 |
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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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 535.57 |
| LogP ≤ 5 | 4.66 |
| 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-[2-morpholin-4-yl-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[4-methyl-3-[2-morpholin-4-yl-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 163255685) is N-[4-methyl-3-[2-morpholin-4-yl-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[2-morpholin-4-yl-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[4-methyl-3-[2-morpholin-4-yl-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#C[C@H]2CCCN2)nc(N2CCOCC2)c1.
What is the InChIKey of N-[4-methyl-3-[2-morpholin-4-yl-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is UMYFYRHLQNQGBK-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H28F3N5O2/c1-19-4-5-24(36-28(38)20-8-10-34-26(16-20)29(30,31)32)18-25(19)21-15-23(7-6-22-3-2-9-33-22)35-27(17-21)37-11-13-39-14-12-37/h4-5,8,10,15-18,22,33H,2-3,9,11-14H2,1H3,(H,36,38)/t22-/m1/s1.
What are the key properties of N-[4-methyl-3-[2-morpholin-4-yl-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[4-methyl-3-[2-morpholin-4-yl-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 535.57 g/mol, XLogP of 4.66, 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-[2-morpholin-4-yl-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 163255685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).