About 1-[6-amino-5-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-3-carboxamide
1-[6-amino-5-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 167205901) has the molecular formula C25H25F3N6OS
and a molecular weight of 514.58 g/mol. Its IUPAC name is 1-[6-amino-5-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-3-carboxamide.
Molecular Properties
| Compound Name | 1-[6-amino-5-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-3-carboxamide |
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| PubChem CID | 167205901 |
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| Molecular Formula | C25H25F3N6OS |
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| Molecular Weight | 514.58 g/mol |
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| Exact Mass | 514.18 |
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| IUPAC Name | 1-[6-amino-5-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-3-carboxamide |
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| SMILES | CSc1ccc(CNC(=O)C2CCN(c3ncnc(N)c3/C=N/c3ccc(C(F)(F)F)cc3)C2)cc1 |
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| InChI | InChI=1S/C25H25F3N6OS/c1-36-20-8-2-16(3-9-20)12-31-24(35)17-10-11-34(14-17)23-21(22(29)32-15-33-23)13-30-19-6-4-18(5-7-19)25(26,27)28/h2-9,13,15,17H,10-12,14H2,1H3,(H,31,35)(H2,29,32,33)/b30-13+ |
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| InChIKey | DDIOMRIJOSWCNP-VVEOGCPPSA-N |
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| XLogP | 4.69 |
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| TPSA | 96.50 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 514.58 |
| LogP ≤ 5 | 4.69 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[6-amino-5-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-[6-amino-5-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-3-carboxamide (CID 167205901) is 1-[6-amino-5-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[6-amino-5-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-[6-amino-5-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-3-carboxamide is CSc1ccc(CNC(=O)C2CCN(c3ncnc(N)c3/C=N/c3ccc(C(F)(F)F)cc3)C2)cc1.
What is the InChIKey of 1-[6-amino-5-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is DDIOMRIJOSWCNP-VVEOGCPPSA-N. The full InChI is InChI=1S/C25H25F3N6OS/c1-36-20-8-2-16(3-9-20)12-31-24(35)17-10-11-34(14-17)23-21(22(29)32-15-33-23)13-30-19-6-4-18(5-7-19)25(26,27)28/h2-9,13,15,17H,10-12,14H2,1H3,(H,31,35)(H2,29,32,33)/b30-13+.
What are the key properties of 1-[6-amino-5-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-3-carboxamide?
1-[6-amino-5-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 514.58 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-amino-5-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 167205901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).