About 1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(2-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(2-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 162377801) has the molecular formula C21H19ClN8O3
and a molecular weight of 466.89 g/mol. Its IUPAC name is 1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(2-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.
Molecular Properties
| Compound Name | 1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(2-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate |
|---|
| PubChem CID | 162377801 |
|---|
| Molecular Formula | C21H19ClN8O3 |
|---|
| Molecular Weight | 466.89 g/mol |
|---|
| Exact Mass | 466.13 |
|---|
| IUPAC Name | 1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(2-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate |
|---|
| SMILES | CC(OC(=O)Nc1c(-c2ccc(NC(=O)C3CC3C#N)cn2)nnn1C)c1cccnc1Cl |
|---|
| InChI | InChI=1S/C21H19ClN8O3/c1-11(14-4-3-7-24-18(14)22)33-21(32)27-19-17(28-29-30(19)2)16-6-5-13(10-25-16)26-20(31)15-8-12(15)9-23/h3-7,10-12,15H,8H2,1-2H3,(H,26,31)(H,27,32) |
|---|
| InChIKey | WOZFIRDPRDKOQU-UHFFFAOYSA-N |
|---|
| XLogP | 3.33 |
|---|
| TPSA | 147.71 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 33 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 466.89 |
| LogP ≤ 5 | 3.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
|---|
Analyze 1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(2-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate 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-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(2-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The IUPAC name of 1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(2-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 162377801) is 1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(2-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for 1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(2-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for 1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(2-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is CC(OC(=O)Nc1c(-c2ccc(NC(=O)C3CC3C#N)cn2)nnn1C)c1cccnc1Cl.
What is the InChIKey of 1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(2-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is WOZFIRDPRDKOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN8O3/c1-11(14-4-3-7-24-18(14)22)33-21(32)27-19-17(28-29-30(19)2)16-6-5-13(10-25-16)26-20(31)15-8-12(15)9-23/h3-7,10-12,15H,8H2,1-2H3,(H,26,31)(H,27,32).
What are the key properties of 1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(2-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(2-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 466.89 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(2-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 162377801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).