About 1-[[6-oxo-1-(2-pyrrolidin-1-ylethyl)pyrimidin-5-yl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
1-[[6-oxo-1-(2-pyrrolidin-1-ylethyl)pyrimidin-5-yl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one (PubChem CID 138585297) has the molecular formula C24H25F3N6O3
and a molecular weight of 502.50 g/mol. Its IUPAC name is 1-[[6-oxo-1-(2-pyrrolidin-1-ylethyl)pyrimidin-5-yl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one.
Molecular Properties
| Compound Name | 1-[[6-oxo-1-(2-pyrrolidin-1-ylethyl)pyrimidin-5-yl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one |
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| PubChem CID | 138585297 |
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| Molecular Formula | C24H25F3N6O3 |
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| Molecular Weight | 502.50 g/mol |
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| Exact Mass | 502.19 |
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| IUPAC Name | 1-[[6-oxo-1-(2-pyrrolidin-1-ylethyl)pyrimidin-5-yl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one |
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| SMILES | O=c1c(Nc2nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c3c2CCC3)cncn1CCN1CCCC1 |
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| InChI | InChI=1S/C24H25F3N6O3/c25-24(26,27)36-17-8-6-16(7-9-17)33-22(34)19-5-3-4-18(19)21(30-33)29-20-14-28-15-32(23(20)35)13-12-31-10-1-2-11-31/h6-9,14-15H,1-5,10-13H2,(H,29,30) |
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| InChIKey | QGPXGKMUJFYHAY-UHFFFAOYSA-N |
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| XLogP | 3.02 |
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| TPSA | 94.28 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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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 | 502.50 |
| LogP ≤ 5 | 3.02 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze 1-[[6-oxo-1-(2-pyrrolidin-1-ylethyl)pyrimidin-5-yl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[[6-oxo-1-(2-pyrrolidin-1-ylethyl)pyrimidin-5-yl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The IUPAC name of 1-[[6-oxo-1-(2-pyrrolidin-1-ylethyl)pyrimidin-5-yl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one (CID 138585297) is 1-[[6-oxo-1-(2-pyrrolidin-1-ylethyl)pyrimidin-5-yl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one.
What is the SMILES notation for 1-[[6-oxo-1-(2-pyrrolidin-1-ylethyl)pyrimidin-5-yl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The canonical SMILES for 1-[[6-oxo-1-(2-pyrrolidin-1-ylethyl)pyrimidin-5-yl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one is O=c1c(Nc2nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c3c2CCC3)cncn1CCN1CCCC1.
What is the InChIKey of 1-[[6-oxo-1-(2-pyrrolidin-1-ylethyl)pyrimidin-5-yl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The InChIKey is QGPXGKMUJFYHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O3/c25-24(26,27)36-17-8-6-16(7-9-17)33-22(34)19-5-3-4-18(19)21(30-33)29-20-14-28-15-32(23(20)35)13-12-31-10-1-2-11-31/h6-9,14-15H,1-5,10-13H2,(H,29,30).
What are the key properties of 1-[[6-oxo-1-(2-pyrrolidin-1-ylethyl)pyrimidin-5-yl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
1-[[6-oxo-1-(2-pyrrolidin-1-ylethyl)pyrimidin-5-yl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one has a molecular weight of 502.50 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-oxo-1-(2-pyrrolidin-1-ylethyl)pyrimidin-5-yl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one is sourced from PubChem (CID 138585297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).