About 1-[3-[[6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
1-[3-[[6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 157466348) has the molecular formula C25H24F5N5O
and a molecular weight of 505.49 g/mol. Its IUPAC name is 1-[3-[[6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.
Molecular Properties
| Compound Name | 1-[3-[[6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one |
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| PubChem CID | 157466348 |
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| Molecular Formula | C25H24F5N5O |
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| Molecular Weight | 505.49 g/mol |
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| Exact Mass | 505.19 |
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| IUPAC Name | 1-[3-[[6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one |
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| SMILES | O=C1CCCN1CCCNc1cc(CCc2ccc(F)cc2F)nc(-c2cncc(C(F)(F)F)c2)n1 |
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| InChI | InChI=1S/C25H24F5N5O/c26-19-6-4-16(21(27)12-19)5-7-20-13-22(32-8-2-10-35-9-1-3-23(35)36)34-24(33-20)17-11-18(15-31-14-17)25(28,29)30/h4,6,11-15H,1-3,5,7-10H2,(H,32,33,34) |
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| InChIKey | BUNICPZOXLBQMN-UHFFFAOYSA-N |
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| XLogP | 5.05 |
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| TPSA | 71.01 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 505.49 |
| LogP ≤ 5 | 5.05 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-[[6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (CID 157466348) is 1-[3-[[6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is O=C1CCCN1CCCNc1cc(CCc2ccc(F)cc2F)nc(-c2cncc(C(F)(F)F)c2)n1.
What is the InChIKey of 1-[3-[[6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is BUNICPZOXLBQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F5N5O/c26-19-6-4-16(21(27)12-19)5-7-20-13-22(32-8-2-10-35-9-1-3-23(35)36)34-24(33-20)17-11-18(15-31-14-17)25(28,29)30/h4,6,11-15H,1-3,5,7-10H2,(H,32,33,34).
What are the key properties of 1-[3-[[6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 505.49 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 157466348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).