About N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)-1-phenylpyrazole-4-carboxamide
N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 122186959) has the molecular formula C33H22F2N6O2S
and a molecular weight of 604.64 g/mol. Its IUPAC name is N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)-1-phenylpyrazole-4-carboxamide.
Molecular Properties
| Compound Name | N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)-1-phenylpyrazole-4-carboxamide |
|---|
| PubChem CID | 122186959 |
|---|
| Molecular Formula | C33H22F2N6O2S |
|---|
| Molecular Weight | 604.64 g/mol |
|---|
| Exact Mass | 604.15 |
|---|
| IUPAC Name | N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)-1-phenylpyrazole-4-carboxamide |
|---|
| SMILES | Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5-c5ccccc5F)cc4F)c3s2)c1 |
|---|
| InChI | InChI=1S/C33H22F2N6O2S/c1-40-18-27(37-19-40)30-16-26-32(44-30)29(13-14-36-26)43-28-12-11-20(15-25(28)35)39-33(42)23-17-38-41(21-7-3-2-4-8-21)31(23)22-9-5-6-10-24(22)34/h2-19H,1H3,(H,39,42) |
|---|
| InChIKey | VMIMHFCIAFUSHW-UHFFFAOYSA-N |
|---|
| XLogP | 7.87 |
|---|
| TPSA | 86.86 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 44 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 604.64 |
| LogP ≤ 5 | 7.87 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)-1-phenylpyrazole-4-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 N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)-1-phenylpyrazole-4-carboxamide (CID 122186959) is N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)-1-phenylpyrazole-4-carboxamide is Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5-c5ccccc5F)cc4F)c3s2)c1.
What is the InChIKey of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is VMIMHFCIAFUSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F2N6O2S/c1-40-18-27(37-19-40)30-16-26-32(44-30)29(13-14-36-26)43-28-12-11-20(15-25(28)35)39-33(42)23-17-38-41(21-7-3-2-4-8-21)31(23)22-9-5-6-10-24(22)34/h2-19H,1H3,(H,39,42).
What are the key properties of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)-1-phenylpyrazole-4-carboxamide?
N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 604.64 g/mol, XLogP of 7.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 122186959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).