About 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 23646301) has the molecular formula C29H24F4N6O3
and a molecular weight of 580.54 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
Molecular Properties
| Compound Name | 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide |
|---|
| PubChem CID | 23646301 |
|---|
| Molecular Formula | C29H24F4N6O3 |
|---|
| Molecular Weight | 580.54 g/mol |
|---|
| Exact Mass | 580.18 |
|---|
| IUPAC Name | 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide |
|---|
| SMILES | Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4CN4CCOCC4)cc3F)cc12 |
|---|
| InChI | InChI=1S/C29H24F4N6O3/c30-22-13-17(20-4-2-1-3-18(20)16-38-9-11-41-12-10-38)5-7-23(22)35-28(40)24-15-26(29(31,32)33)36-39(24)19-6-8-25-21(14-19)27(34)37-42-25/h1-8,13-15H,9-12,16H2,(H2,34,37)(H,35,40) |
|---|
| InChIKey | AIKLXWZOESUVBV-UHFFFAOYSA-N |
|---|
| XLogP | 5.51 |
|---|
| TPSA | 111.44 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 580.54 |
| LogP ≤ 5 | 5.51 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-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 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 23646301) is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4CN4CCOCC4)cc3F)cc12.
What is the InChIKey of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is AIKLXWZOESUVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4N6O3/c30-22-13-17(20-4-2-1-3-18(20)16-38-9-11-41-12-10-38)5-7-23(22)35-28(40)24-15-26(29(31,32)33)36-39(24)19-6-8-25-21(14-19)27(34)37-42-25/h1-8,13-15H,9-12,16H2,(H2,34,37)(H,35,40).
What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 580.54 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 23646301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).