About 2-cyclopentyl-2-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-phenylacetonitrile
2-cyclopentyl-2-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-phenylacetonitrile (PubChem CID 147044225) has the molecular formula C32H39N5O2S
and a molecular weight of 557.76 g/mol. Its IUPAC name is 2-cyclopentyl-2-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-phenylacetonitrile.
Molecular Properties
| Compound Name | 2-cyclopentyl-2-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-phenylacetonitrile |
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| PubChem CID | 147044225 |
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| Molecular Formula | C32H39N5O2S |
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| Molecular Weight | 557.76 g/mol |
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| Exact Mass | 557.28 |
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| IUPAC Name | 2-cyclopentyl-2-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-phenylacetonitrile |
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| SMILES | Cn1cc(S(=O)(=O)c2ccc(N3CC(CN4CCC(C(C#N)(c5ccccc5)C5CCCC5)CC4)C3)cc2)cn1 |
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| InChI | InChI=1S/C32H39N5O2S/c1-35-23-31(19-34-35)40(38,39)30-13-11-29(12-14-30)37-21-25(22-37)20-36-17-15-28(16-18-36)32(24-33,27-9-5-6-10-27)26-7-3-2-4-8-26/h2-4,7-8,11-14,19,23,25,27-28H,5-6,9-10,15-18,20-22H2,1H3 |
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| InChIKey | BAAWWZSHMNDLBE-UHFFFAOYSA-N |
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| XLogP | 5.05 |
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| TPSA | 82.23 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 557.76 |
| LogP ≤ 5 | 5.05 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-cyclopentyl-2-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-phenylacetonitrile?
The IUPAC name of 2-cyclopentyl-2-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-phenylacetonitrile (CID 147044225) is 2-cyclopentyl-2-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-phenylacetonitrile.
What is the SMILES notation for 2-cyclopentyl-2-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-phenylacetonitrile?
The canonical SMILES for 2-cyclopentyl-2-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-phenylacetonitrile is Cn1cc(S(=O)(=O)c2ccc(N3CC(CN4CCC(C(C#N)(c5ccccc5)C5CCCC5)CC4)C3)cc2)cn1.
What is the InChIKey of 2-cyclopentyl-2-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-phenylacetonitrile?
The InChIKey is BAAWWZSHMNDLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O2S/c1-35-23-31(19-34-35)40(38,39)30-13-11-29(12-14-30)37-21-25(22-37)20-36-17-15-28(16-18-36)32(24-33,27-9-5-6-10-27)26-7-3-2-4-8-26/h2-4,7-8,11-14,19,23,25,27-28H,5-6,9-10,15-18,20-22H2,1H3.
What are the key properties of 2-cyclopentyl-2-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-phenylacetonitrile?
2-cyclopentyl-2-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-phenylacetonitrile has a molecular weight of 557.76 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-2-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-phenylacetonitrile is sourced from PubChem (CID 147044225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).