About 1-[[5-chloro-4-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-methyl-3-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile
1-[[5-chloro-4-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-methyl-3-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile (PubChem CID 45111850) has the molecular formula C27H20ClFN6O2
and a molecular weight of 514.95 g/mol. Its IUPAC name is 1-[[5-chloro-4-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-methyl-3-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile.
Molecular Properties
| Compound Name | 1-[[5-chloro-4-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-methyl-3-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile |
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| PubChem CID | 45111850 |
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| Molecular Formula | C27H20ClFN6O2 |
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| Molecular Weight | 514.95 g/mol |
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| Exact Mass | 514.13 |
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| IUPAC Name | 1-[[5-chloro-4-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-methyl-3-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile |
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| SMILES | Cc1cc(-n2cc(F)cn2)c2cccc(OCc3c(Cl)cnc(C)c3Cn3cccc(C#N)c3=O)c2n1 |
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| InChI | InChI=1S/C27H20ClFN6O2/c1-16-9-24(35-13-19(29)11-32-35)20-6-3-7-25(26(20)33-16)37-15-22-21(17(2)31-12-23(22)28)14-34-8-4-5-18(10-30)27(34)36/h3-9,11-13H,14-15H2,1-2H3 |
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| InChIKey | PMDHXFMSIDKCFW-UHFFFAOYSA-N |
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| XLogP | 4.89 |
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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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 514.95 |
| LogP ≤ 5 | 4.89 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 1-[[5-chloro-4-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-methyl-3-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[[5-chloro-4-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-methyl-3-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile (CID 45111850) is 1-[[5-chloro-4-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-methyl-3-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[[5-chloro-4-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-methyl-3-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[[5-chloro-4-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-methyl-3-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile is Cc1cc(-n2cc(F)cn2)c2cccc(OCc3c(Cl)cnc(C)c3Cn3cccc(C#N)c3=O)c2n1.
What is the InChIKey of 1-[[5-chloro-4-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-methyl-3-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile?
The InChIKey is PMDHXFMSIDKCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN6O2/c1-16-9-24(35-13-19(29)11-32-35)20-6-3-7-25(26(20)33-16)37-15-22-21(17(2)31-12-23(22)28)14-34-8-4-5-18(10-30)27(34)36/h3-9,11-13H,14-15H2,1-2H3.
What are the key properties of 1-[[5-chloro-4-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-methyl-3-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile?
1-[[5-chloro-4-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-methyl-3-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 514.95 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-4-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-methyl-3-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 45111850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).