About 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[(2-fluorophenyl)methyl]acetamide
2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[(2-fluorophenyl)methyl]acetamide (PubChem CID 23000554) has the molecular formula C21H17ClF4N4O2
and a molecular weight of 468.84 g/mol. Its IUPAC name is 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[(2-fluorophenyl)methyl]acetamide.
Molecular Properties
| Compound Name | 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[(2-fluorophenyl)methyl]acetamide |
|---|
| PubChem CID | 23000554 |
|---|
| Molecular Formula | C21H17ClF4N4O2 |
|---|
| Molecular Weight | 468.84 g/mol |
|---|
| Exact Mass | 468.10 |
|---|
| IUPAC Name | 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[(2-fluorophenyl)methyl]acetamide |
|---|
| SMILES | O=C(Cc1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1F)NCc1ccccc1F |
|---|
| InChI | InChI=1S/C21H17ClF4N4O2/c22-15-11-28-20(29-12-21(25,26)17-7-3-4-8-30(17)32)19(24)14(15)9-18(31)27-10-13-5-1-2-6-16(13)23/h1-8,11H,9-10,12H2,(H,27,31)(H,28,29) |
|---|
| InChIKey | RCRUMHCRNJAMSR-UHFFFAOYSA-N |
|---|
| XLogP | 3.71 |
|---|
| TPSA | 80.96 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 32 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 468.84 |
| LogP ≤ 5 | 3.71 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|
Analyze 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[(2-fluorophenyl)methyl]acetamide 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 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[(2-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[(2-fluorophenyl)methyl]acetamide (CID 23000554) is 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[(2-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[(2-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[(2-fluorophenyl)methyl]acetamide is O=C(Cc1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1F)NCc1ccccc1F.
What is the InChIKey of 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[(2-fluorophenyl)methyl]acetamide?
The InChIKey is RCRUMHCRNJAMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF4N4O2/c22-15-11-28-20(29-12-21(25,26)17-7-3-4-8-30(17)32)19(24)14(15)9-18(31)27-10-13-5-1-2-6-16(13)23/h1-8,11H,9-10,12H2,(H,27,31)(H,28,29).
What are the key properties of 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[(2-fluorophenyl)methyl]acetamide?
2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[(2-fluorophenyl)methyl]acetamide has a molecular weight of 468.84 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[(2-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 23000554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).