About 5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-N-(2-piperidin-1-ylethyl)pyridin-2-amine
5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-N-(2-piperidin-1-ylethyl)pyridin-2-amine (PubChem CID 68972898) has the molecular formula C27H35F3N8
and a molecular weight of 528.63 g/mol. Its IUPAC name is 5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-N-(2-piperidin-1-ylethyl)pyridin-2-amine.
Molecular Properties
| Compound Name | 5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-N-(2-piperidin-1-ylethyl)pyridin-2-amine |
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| PubChem CID | 68972898 |
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| Molecular Formula | C27H35F3N8 |
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| Molecular Weight | 528.63 g/mol |
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| Exact Mass | 528.29 |
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| IUPAC Name | 5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-N-(2-piperidin-1-ylethyl)pyridin-2-amine |
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| SMILES | CC1CN(Cc2cn[nH]c2-c2ccc(NCCN3CCCCC3)nc2)CCN1c1ccc(C(F)(F)F)cn1 |
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| InChI | InChI=1S/C27H35F3N8/c1-20-18-37(13-14-38(20)25-8-6-23(17-33-25)27(28,29)30)19-22-16-34-35-26(22)21-5-7-24(32-15-21)31-9-12-36-10-3-2-4-11-36/h5-8,15-17,20H,2-4,9-14,18-19H2,1H3,(H,31,32)(H,34,35) |
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| InChIKey | RTEGHADSVZMDEM-UHFFFAOYSA-N |
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| XLogP | 4.49 |
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| TPSA | 76.21 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 528.63 |
| LogP ≤ 5 | 4.49 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-N-(2-piperidin-1-ylethyl)pyridin-2-amine with MolForge
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Frequently Asked Questions
What is the IUPAC name of 5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-N-(2-piperidin-1-ylethyl)pyridin-2-amine?
The IUPAC name of 5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-N-(2-piperidin-1-ylethyl)pyridin-2-amine (CID 68972898) is 5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-N-(2-piperidin-1-ylethyl)pyridin-2-amine.
What is the SMILES notation for 5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-N-(2-piperidin-1-ylethyl)pyridin-2-amine?
The canonical SMILES for 5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-N-(2-piperidin-1-ylethyl)pyridin-2-amine is CC1CN(Cc2cn[nH]c2-c2ccc(NCCN3CCCCC3)nc2)CCN1c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-N-(2-piperidin-1-ylethyl)pyridin-2-amine?
The InChIKey is RTEGHADSVZMDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N8/c1-20-18-37(13-14-38(20)25-8-6-23(17-33-25)27(28,29)30)19-22-16-34-35-26(22)21-5-7-24(32-15-21)31-9-12-36-10-3-2-4-11-36/h5-8,15-17,20H,2-4,9-14,18-19H2,1H3,(H,31,32)(H,34,35).
What are the key properties of 5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-N-(2-piperidin-1-ylethyl)pyridin-2-amine?
5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-N-(2-piperidin-1-ylethyl)pyridin-2-amine has a molecular weight of 528.63 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-N-(2-piperidin-1-ylethyl)pyridin-2-amine is sourced from PubChem (CID 68972898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).