About methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate
methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate (PubChem CID 158390005) has the molecular formula C27H28FN5O4
and a molecular weight of 505.55 g/mol. Its IUPAC name is methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate.
Molecular Properties
| Compound Name | methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate |
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| PubChem CID | 158390005 |
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| Molecular Formula | C27H28FN5O4 |
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| Molecular Weight | 505.55 g/mol |
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| Exact Mass | 505.21 |
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| IUPAC Name | methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate |
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| SMILES | COC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccccc4)c(O)c3)CC2F)cc1C(N)=O |
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| InChI | InChI=1S/C27H28FN5O4/c1-37-25(35)14-22-21(26(30)36)16-33(31-22)27(9-11-29)10-12-32(17-24(27)28)15-18-7-8-20(23(34)13-18)19-5-3-2-4-6-19/h2-8,13,16,24,34H,9-10,12,14-15,17H2,1H3,(H2,30,36) |
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| InChIKey | GWVLJKMUEAQPNG-UHFFFAOYSA-N |
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| XLogP | 2.92 |
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| TPSA | 134.47 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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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 | 505.55 |
| LogP ≤ 5 | 2.92 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate?
The IUPAC name of methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate (CID 158390005) is methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate?
The canonical SMILES for methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate is COC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccccc4)c(O)c3)CC2F)cc1C(N)=O.
What is the InChIKey of methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate?
The InChIKey is GWVLJKMUEAQPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O4/c1-37-25(35)14-22-21(26(30)36)16-33(31-22)27(9-11-29)10-12-32(17-24(27)28)15-18-7-8-20(23(34)13-18)19-5-3-2-4-6-19/h2-8,13,16,24,34H,9-10,12,14-15,17H2,1H3,(H2,30,36).
What are the key properties of methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate?
methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate has a molecular weight of 505.55 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate is sourced from PubChem (CID 158390005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).