About methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate
methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate (PubChem CID 157214321) has the molecular formula C27H27F2N5O4
and a molecular weight of 523.54 g/mol. Its IUPAC name is methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-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-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate |
|---|
| PubChem CID | 157214321 |
|---|
| Molecular Formula | C27H27F2N5O4 |
|---|
| Molecular Weight | 523.54 g/mol |
|---|
| Exact Mass | 523.20 |
|---|
| IUPAC Name | methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate |
|---|
| SMILES | COC(=O)Cc1nn(C2(CC#N)CCN(Cc3cc(O)c(-c4ccccc4)cc3F)CC2F)cc1C(N)=O |
|---|
| InChI | InChI=1S/C27H27F2N5O4/c1-38-25(36)13-22-20(26(31)37)15-34(32-22)27(7-9-30)8-10-33(16-24(27)29)14-18-11-23(35)19(12-21(18)28)17-5-3-2-4-6-17/h2-6,11-12,15,24,35H,7-8,10,13-14,16H2,1H3,(H2,31,37) |
|---|
| InChIKey | NTTRDSOIKSPDDZ-UHFFFAOYSA-N |
|---|
| XLogP | 3.06 |
|---|
| TPSA | 134.47 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 523.54 |
| LogP ≤ 5 | 3.06 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-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-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate (CID 157214321) is methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-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-[(2-fluoro-5-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-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate is COC(=O)Cc1nn(C2(CC#N)CCN(Cc3cc(O)c(-c4ccccc4)cc3F)CC2F)cc1C(N)=O.
What is the InChIKey of methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate?
The InChIKey is NTTRDSOIKSPDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O4/c1-38-25(36)13-22-20(26(31)37)15-34(32-22)27(7-9-30)8-10-33(16-24(27)29)14-18-11-23(35)19(12-21(18)28)17-5-3-2-4-6-17/h2-6,11-12,15,24,35H,7-8,10,13-14,16H2,1H3,(H2,31,37).
What are the key properties of methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate?
methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate has a molecular weight of 523.54 g/mol, XLogP of 3.06, 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-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate is sourced from PubChem (CID 157214321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).