About 1-phenylethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
1-phenylethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate (PubChem CID 155391271) has the molecular formula C32H30F3N3O3
and a molecular weight of 561.60 g/mol. Its IUPAC name is 1-phenylethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate.
Molecular Properties
| Compound Name | 1-phenylethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate |
|---|
| PubChem CID | 155391271 |
|---|
| Molecular Formula | C32H30F3N3O3 |
|---|
| Molecular Weight | 561.60 g/mol |
|---|
| Exact Mass | 561.22 |
|---|
| IUPAC Name | 1-phenylethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate |
|---|
| SMILES | CC(OC(=O)C1CC2(CC(NC(=O)c3cnn4cccc(Cc5ccc(C(F)(F)F)cc5)c34)C2)C1)c1ccccc1 |
|---|
| InChI | InChI=1S/C32H30F3N3O3/c1-20(22-6-3-2-4-7-22)41-30(40)24-15-31(16-24)17-26(18-31)37-29(39)27-19-36-38-13-5-8-23(28(27)38)14-21-9-11-25(12-10-21)32(33,34)35/h2-13,19-20,24,26H,14-18H2,1H3,(H,37,39) |
|---|
| InChIKey | SZYJRYQXISIPDR-UHFFFAOYSA-N |
|---|
| XLogP | 6.54 |
|---|
| TPSA | 72.70 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 561.60 |
| LogP ≤ 5 | 6.54 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze 1-phenylethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate 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 1-phenylethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The IUPAC name of 1-phenylethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate (CID 155391271) is 1-phenylethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate.
What is the SMILES notation for 1-phenylethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The canonical SMILES for 1-phenylethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate is CC(OC(=O)C1CC2(CC(NC(=O)c3cnn4cccc(Cc5ccc(C(F)(F)F)cc5)c34)C2)C1)c1ccccc1.
What is the InChIKey of 1-phenylethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The InChIKey is SZYJRYQXISIPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N3O3/c1-20(22-6-3-2-4-7-22)41-30(40)24-15-31(16-24)17-26(18-31)37-29(39)27-19-36-38-13-5-8-23(28(27)38)14-21-9-11-25(12-10-21)32(33,34)35/h2-13,19-20,24,26H,14-18H2,1H3,(H,37,39).
What are the key properties of 1-phenylethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
1-phenylethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate has a molecular weight of 561.60 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate is sourced from PubChem (CID 155391271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).