About 1-[[4-chloro-3-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile
1-[[4-chloro-3-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile (PubChem CID 25017925) has the molecular formula C26H18ClFN6O2
and a molecular weight of 500.92 g/mol. Its IUPAC name is 1-[[4-chloro-3-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile.
Molecular Properties
| Compound Name | 1-[[4-chloro-3-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile |
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| PubChem CID | 25017925 |
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| Molecular Formula | C26H18ClFN6O2 |
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| Molecular Weight | 500.92 g/mol |
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| Exact Mass | 500.12 |
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| IUPAC Name | 1-[[4-chloro-3-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile |
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| SMILES | Cc1cc(-n2cc(F)cn2)c2cccc(OCc3c(Cl)ccnc3Cn3cccc(C#N)c3=O)c2n1 |
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| InChI | InChI=1S/C26H18ClFN6O2/c1-16-10-23(34-13-18(28)12-31-34)19-5-2-6-24(25(19)32-16)36-15-20-21(27)7-8-30-22(20)14-33-9-3-4-17(11-29)26(33)35/h2-10,12-13H,14-15H2,1H3 |
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| InChIKey | UCIHIGOSEXZBOP-UHFFFAOYSA-N |
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| XLogP | 4.58 |
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| TPSA | 98.62 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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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 | 500.92 |
| LogP ≤ 5 | 4.58 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 1-[[4-chloro-3-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[[4-chloro-3-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile (CID 25017925) is 1-[[4-chloro-3-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[[4-chloro-3-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[[4-chloro-3-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile is Cc1cc(-n2cc(F)cn2)c2cccc(OCc3c(Cl)ccnc3Cn3cccc(C#N)c3=O)c2n1.
What is the InChIKey of 1-[[4-chloro-3-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile?
The InChIKey is UCIHIGOSEXZBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClFN6O2/c1-16-10-23(34-13-18(28)12-31-34)19-5-2-6-24(25(19)32-16)36-15-20-21(27)7-8-30-22(20)14-33-9-3-4-17(11-29)26(33)35/h2-10,12-13H,14-15H2,1H3.
What are the key properties of 1-[[4-chloro-3-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile?
1-[[4-chloro-3-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 500.92 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-3-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 25017925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).