About methyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate
methyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate (PubChem CID 69194609) has the molecular formula C32H31F3N2O5S
and a molecular weight of 612.67 g/mol. Its IUPAC name is methyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate.
Molecular Properties
| Compound Name | methyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate |
|---|
| PubChem CID | 69194609 |
|---|
| Molecular Formula | C32H31F3N2O5S |
|---|
| Molecular Weight | 612.67 g/mol |
|---|
| Exact Mass | 612.19 |
|---|
| IUPAC Name | methyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate |
|---|
| SMILES | COC(=O)c1sc(-c2ccc(-c3cc4ncccc4o3)cc2)cc1N(C(=O)C1CCC(C(F)(F)F)CC1)C1CCOCC1 |
|---|
| InChI | InChI=1S/C32H31F3N2O5S/c1-40-31(39)29-25(37(23-12-15-41-16-13-23)30(38)21-8-10-22(11-9-21)32(33,34)35)18-28(43-29)20-6-4-19(5-7-20)27-17-24-26(42-27)3-2-14-36-24/h2-7,14,17-18,21-23H,8-13,15-16H2,1H3 |
|---|
| InChIKey | ZMGDUSSTTZVSJE-UHFFFAOYSA-N |
|---|
| XLogP | 7.89 |
|---|
| TPSA | 81.87 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 612.67 |
| LogP ≤ 5 | 7.89 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze methyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-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 methyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate (CID 69194609) is methyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate is COC(=O)c1sc(-c2ccc(-c3cc4ncccc4o3)cc2)cc1N(C(=O)C1CCC(C(F)(F)F)CC1)C1CCOCC1.
What is the InChIKey of methyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate?
The InChIKey is ZMGDUSSTTZVSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N2O5S/c1-40-31(39)29-25(37(23-12-15-41-16-13-23)30(38)21-8-10-22(11-9-21)32(33,34)35)18-28(43-29)20-6-4-19(5-7-20)27-17-24-26(42-27)3-2-14-36-24/h2-7,14,17-18,21-23H,8-13,15-16H2,1H3.
What are the key properties of methyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate?
methyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate has a molecular weight of 612.67 g/mol, XLogP of 7.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 69194609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).