About methyl 4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluorobenzoate
methyl 4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluorobenzoate (PubChem CID 141456390) has the molecular formula C27H19F3N8O2
and a molecular weight of 544.50 g/mol. Its IUPAC name is methyl 4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluorobenzoate.
Molecular Properties
| Compound Name | methyl 4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluorobenzoate |
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| PubChem CID | 141456390 |
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| Molecular Formula | C27H19F3N8O2 |
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| Molecular Weight | 544.50 g/mol |
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| Exact Mass | 544.16 |
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| IUPAC Name | methyl 4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluorobenzoate |
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| SMILES | COC(=O)c1ccc(-c2cnc3nnn(C(C)c4c(F)cc5ncc(-c6cnn(C)c6)cc5c4F)c3n2)cc1F |
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| InChI | InChI=1S/C27H19F3N8O2/c1-13(23-20(29)8-21-18(24(23)30)6-15(9-31-21)16-10-33-37(2)12-16)38-26-25(35-36-38)32-11-22(34-26)14-4-5-17(19(28)7-14)27(39)40-3/h4-13H,1-3H3 |
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| InChIKey | SRCRSBKDUWJZRM-UHFFFAOYSA-N |
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| XLogP | 4.65 |
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| TPSA | 113.50 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 544.50 |
| LogP ≤ 5 | 4.65 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze methyl 4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluorobenzoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl 4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluorobenzoate (CID 141456390) is methyl 4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluorobenzoate is COC(=O)c1ccc(-c2cnc3nnn(C(C)c4c(F)cc5ncc(-c6cnn(C)c6)cc5c4F)c3n2)cc1F.
What is the InChIKey of methyl 4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluorobenzoate?
The InChIKey is SRCRSBKDUWJZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N8O2/c1-13(23-20(29)8-21-18(24(23)30)6-15(9-31-21)16-10-33-37(2)12-16)38-26-25(35-36-38)32-11-22(34-26)14-4-5-17(19(28)7-14)27(39)40-3/h4-13H,1-3H3.
What are the key properties of methyl 4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluorobenzoate?
methyl 4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluorobenzoate has a molecular weight of 544.50 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluorobenzoate is sourced from PubChem (CID 141456390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).