About 3-[4-(cyclopropylsulfonylamino)pyrimidin-2-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]bicyclo[3.1.0]hexane-3-carboxamide
3-[4-(cyclopropylsulfonylamino)pyrimidin-2-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]bicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 177175427) has the molecular formula C26H27FN6O4S
and a molecular weight of 538.61 g/mol. Its IUPAC name is 3-[4-(cyclopropylsulfonylamino)pyrimidin-2-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]bicyclo[3.1.0]hexane-3-carboxamide.
Molecular Properties
| Compound Name | 3-[4-(cyclopropylsulfonylamino)pyrimidin-2-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]bicyclo[3.1.0]hexane-3-carboxamide |
|---|
| PubChem CID | 177175427 |
|---|
| Molecular Formula | C26H27FN6O4S |
|---|
| Molecular Weight | 538.61 g/mol |
|---|
| Exact Mass | 538.18 |
|---|
| IUPAC Name | 3-[4-(cyclopropylsulfonylamino)pyrimidin-2-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]bicyclo[3.1.0]hexane-3-carboxamide |
|---|
| SMILES | CCOc1cncc(-c2ccc(NC(=O)C3(c4nccc(NS(=O)(=O)C5CC5)n4)CC4CC4C3)c(F)c2)n1 |
|---|
| InChI | InChI=1S/C26H27FN6O4S/c1-2-37-23-14-28-13-21(30-23)15-3-6-20(19(27)10-15)31-25(34)26(11-16-9-17(16)12-26)24-29-8-7-22(32-24)33-38(35,36)18-4-5-18/h3,6-8,10,13-14,16-18H,2,4-5,9,11-12H2,1H3,(H,31,34)(H,29,32,33) |
|---|
| InChIKey | RGBAHLUPXIHEPZ-UHFFFAOYSA-N |
|---|
| XLogP | 3.68 |
|---|
| TPSA | 136.06 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 538.61 |
| LogP ≤ 5 | 3.68 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 3-[4-(cyclopropylsulfonylamino)pyrimidin-2-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]bicyclo[3.1.0]hexane-3-carboxamide 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 3-[4-(cyclopropylsulfonylamino)pyrimidin-2-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]bicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of 3-[4-(cyclopropylsulfonylamino)pyrimidin-2-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]bicyclo[3.1.0]hexane-3-carboxamide (CID 177175427) is 3-[4-(cyclopropylsulfonylamino)pyrimidin-2-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]bicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for 3-[4-(cyclopropylsulfonylamino)pyrimidin-2-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]bicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for 3-[4-(cyclopropylsulfonylamino)pyrimidin-2-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]bicyclo[3.1.0]hexane-3-carboxamide is CCOc1cncc(-c2ccc(NC(=O)C3(c4nccc(NS(=O)(=O)C5CC5)n4)CC4CC4C3)c(F)c2)n1.
What is the InChIKey of 3-[4-(cyclopropylsulfonylamino)pyrimidin-2-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]bicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is RGBAHLUPXIHEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O4S/c1-2-37-23-14-28-13-21(30-23)15-3-6-20(19(27)10-15)31-25(34)26(11-16-9-17(16)12-26)24-29-8-7-22(32-24)33-38(35,36)18-4-5-18/h3,6-8,10,13-14,16-18H,2,4-5,9,11-12H2,1H3,(H,31,34)(H,29,32,33).
What are the key properties of 3-[4-(cyclopropylsulfonylamino)pyrimidin-2-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]bicyclo[3.1.0]hexane-3-carboxamide?
3-[4-(cyclopropylsulfonylamino)pyrimidin-2-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]bicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 538.61 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclopropylsulfonylamino)pyrimidin-2-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]bicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 177175427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).