About 2-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide
2-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide (PubChem CID 118170873) has the molecular formula C22H14F4N8O2
and a molecular weight of 498.40 g/mol. Its IUPAC name is 2-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide.
Molecular Properties
| Compound Name | 2-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide |
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| PubChem CID | 118170873 |
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| Molecular Formula | C22H14F4N8O2 |
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| Molecular Weight | 498.40 g/mol |
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| Exact Mass | 498.12 |
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| IUPAC Name | 2-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide |
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| SMILES | Cc1c(NC(=O)c2cc(C(N)=O)c3c(F)cccc3n2)c(C(F)(F)F)nn1Cc1ncc(C#N)cn1 |
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| InChI | InChI=1S/C22H14F4N8O2/c1-10-18(19(22(24,25)26)33-34(10)9-16-29-7-11(6-27)8-30-16)32-21(36)15-5-12(20(28)35)17-13(23)3-2-4-14(17)31-15/h2-5,7-8H,9H2,1H3,(H2,28,35)(H,32,36) |
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| InChIKey | HPYJPKFAFYPSSM-UHFFFAOYSA-N |
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| XLogP | 2.96 |
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| TPSA | 152.47 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 498.40 |
| LogP ≤ 5 | 2.96 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 2-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide?
The IUPAC name of 2-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide (CID 118170873) is 2-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide.
What is the SMILES notation for 2-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide?
The canonical SMILES for 2-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide is Cc1c(NC(=O)c2cc(C(N)=O)c3c(F)cccc3n2)c(C(F)(F)F)nn1Cc1ncc(C#N)cn1.
What is the InChIKey of 2-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide?
The InChIKey is HPYJPKFAFYPSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F4N8O2/c1-10-18(19(22(24,25)26)33-34(10)9-16-29-7-11(6-27)8-30-16)32-21(36)15-5-12(20(28)35)17-13(23)3-2-4-14(17)31-15/h2-5,7-8H,9H2,1H3,(H2,28,35)(H,32,36).
What are the key properties of 2-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide?
2-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide has a molecular weight of 498.40 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide is sourced from PubChem (CID 118170873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).