About [1-[6-[2-[4-(4-cyclopropylpiperidin-1-yl)phenyl]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate
[1-[6-[2-[4-(4-cyclopropylpiperidin-1-yl)phenyl]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate (PubChem CID 121452131) has the molecular formula C31H29F3N4O3
and a molecular weight of 562.59 g/mol. Its IUPAC name is [1-[6-[2-[4-(4-cyclopropylpiperidin-1-yl)phenyl]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate.
Molecular Properties
| Compound Name | [1-[6-[2-[4-(4-cyclopropylpiperidin-1-yl)phenyl]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate |
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| PubChem CID | 121452131 |
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| Molecular Formula | C31H29F3N4O3 |
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| Molecular Weight | 562.59 g/mol |
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| Exact Mass | 562.22 |
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| IUPAC Name | [1-[6-[2-[4-(4-cyclopropylpiperidin-1-yl)phenyl]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate |
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| SMILES | Cc1ccc(-c2ccc(N3CCC(C4CC4)CC3)cc2)c(-c2cccc(-n3ncc(OC(=O)O)c3C(F)(F)F)n2)c1 |
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| InChI | InChI=1S/C31H29F3N4O3/c1-19-5-12-24(22-8-10-23(11-9-22)37-15-13-21(14-16-37)20-6-7-20)25(17-19)26-3-2-4-28(36-26)38-29(31(32,33)34)27(18-35-38)41-30(39)40/h2-5,8-12,17-18,20-21H,6-7,13-16H2,1H3,(H,39,40) |
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| InChIKey | SWXMLWDDESNHDZ-UHFFFAOYSA-N |
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| XLogP | 7.61 |
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| TPSA | 80.48 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 562.59 |
| LogP ≤ 5 | 7.61 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [1-[6-[2-[4-(4-cyclopropylpiperidin-1-yl)phenyl]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate?
The IUPAC name of [1-[6-[2-[4-(4-cyclopropylpiperidin-1-yl)phenyl]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate (CID 121452131) is [1-[6-[2-[4-(4-cyclopropylpiperidin-1-yl)phenyl]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate.
What is the SMILES notation for [1-[6-[2-[4-(4-cyclopropylpiperidin-1-yl)phenyl]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate?
The canonical SMILES for [1-[6-[2-[4-(4-cyclopropylpiperidin-1-yl)phenyl]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate is Cc1ccc(-c2ccc(N3CCC(C4CC4)CC3)cc2)c(-c2cccc(-n3ncc(OC(=O)O)c3C(F)(F)F)n2)c1.
What is the InChIKey of [1-[6-[2-[4-(4-cyclopropylpiperidin-1-yl)phenyl]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate?
The InChIKey is SWXMLWDDESNHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N4O3/c1-19-5-12-24(22-8-10-23(11-9-22)37-15-13-21(14-16-37)20-6-7-20)25(17-19)26-3-2-4-28(36-26)38-29(31(32,33)34)27(18-35-38)41-30(39)40/h2-5,8-12,17-18,20-21H,6-7,13-16H2,1H3,(H,39,40).
What are the key properties of [1-[6-[2-[4-(4-cyclopropylpiperidin-1-yl)phenyl]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate?
[1-[6-[2-[4-(4-cyclopropylpiperidin-1-yl)phenyl]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate has a molecular weight of 562.59 g/mol, XLogP of 7.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[2-[4-(4-cyclopropylpiperidin-1-yl)phenyl]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate is sourced from PubChem (CID 121452131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).