About 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide
5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide (PubChem CID 11642023) has the molecular formula C26H24F4N6O
and a molecular weight of 512.51 g/mol. Its IUPAC name is 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide.
Molecular Properties
| Compound Name | 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide |
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| PubChem CID | 11642023 |
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| Molecular Formula | C26H24F4N6O |
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| Molecular Weight | 512.51 g/mol |
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| Exact Mass | 512.19 |
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| IUPAC Name | 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide |
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| SMILES | CN(C)[C@@H]1CCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cc(C#Cc3cnc(N)nc3)ccc2F)C1 |
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| InChI | InChI=1S/C26H24F4N6O/c1-35(2)19-9-10-36(15-19)23-8-6-18(26(28,29)30)12-22(23)34-24(37)20-11-16(5-7-21(20)27)3-4-17-13-32-25(31)33-14-17/h5-8,11-14,19H,9-10,15H2,1-2H3,(H,34,37)(H2,31,32,33)/t19-/m1/s1 |
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| InChIKey | CERIBYHZTSTEHD-LJQANCHMSA-N |
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| XLogP | 4.01 |
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| TPSA | 87.38 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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 512.51 |
| LogP ≤ 5 | 4.01 |
| 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 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide (CID 11642023) is 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide is CN(C)[C@@H]1CCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cc(C#Cc3cnc(N)nc3)ccc2F)C1.
What is the InChIKey of 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide?
The InChIKey is CERIBYHZTSTEHD-LJQANCHMSA-N. The full InChI is InChI=1S/C26H24F4N6O/c1-35(2)19-9-10-36(15-19)23-8-6-18(26(28,29)30)12-22(23)34-24(37)20-11-16(5-7-21(20)27)3-4-17-13-32-25(31)33-14-17/h5-8,11-14,19H,9-10,15H2,1-2H3,(H,34,37)(H2,31,32,33)/t19-/m1/s1.
What are the key properties of 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide?
5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide has a molecular weight of 512.51 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide is sourced from PubChem (CID 11642023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).