About N-[5-cyano-2-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide
N-[5-cyano-2-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide (PubChem CID 150729775) has the molecular formula C24H24F3N7O3
and a molecular weight of 515.50 g/mol. Its IUPAC name is N-[5-cyano-2-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide.
Molecular Properties
| Compound Name | N-[5-cyano-2-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide |
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| PubChem CID | 150729775 |
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| Molecular Formula | C24H24F3N7O3 |
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| Molecular Weight | 515.50 g/mol |
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| Exact Mass | 515.19 |
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| IUPAC Name | N-[5-cyano-2-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide |
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| SMILES | COc1nn(C)cc1C(=O)Nc1cc(C#N)cnc1N1CCN(Cc2cccc(OC(F)(F)F)c2)CC1 |
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| InChI | InChI=1S/C24H24F3N7O3/c1-32-15-19(23(31-32)36-2)22(35)30-20-11-17(12-28)13-29-21(20)34-8-6-33(7-9-34)14-16-4-3-5-18(10-16)37-24(25,26)27/h3-5,10-11,13,15H,6-9,14H2,1-2H3,(H,30,35) |
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| InChIKey | JRPGMFMGMWNZJE-UHFFFAOYSA-N |
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| XLogP | 3.17 |
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| TPSA | 108.54 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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 515.50 |
| LogP ≤ 5 | 3.17 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of N-[5-cyano-2-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[5-cyano-2-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide (CID 150729775) is N-[5-cyano-2-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[5-cyano-2-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[5-cyano-2-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide is COc1nn(C)cc1C(=O)Nc1cc(C#N)cnc1N1CCN(Cc2cccc(OC(F)(F)F)c2)CC1.
What is the InChIKey of N-[5-cyano-2-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide?
The InChIKey is JRPGMFMGMWNZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N7O3/c1-32-15-19(23(31-32)36-2)22(35)30-20-11-17(12-28)13-29-21(20)34-8-6-33(7-9-34)14-16-4-3-5-18(10-16)37-24(25,26)27/h3-5,10-11,13,15H,6-9,14H2,1-2H3,(H,30,35).
What are the key properties of N-[5-cyano-2-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide?
N-[5-cyano-2-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide has a molecular weight of 515.50 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-2-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 150729775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).