1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

C24H20ClF3N8O3 — CID 166130428

About 1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 166130428) has the molecular formula C24H20ClF3N8O3 and a molecular weight of 560.92 g/mol. Its IUPAC name is 1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

• Compound Name: 1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
• PubChem CID: 166130428
• Molecular Formula: C24H20ClF3N8O3
• Molecular Weight: 560.92 g/mol
• Exact Mass: 560.13
• IUPAC Name: 1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
• SMILES: CC(OC(=O)Nc1c(-c2ccc(C(=O)NC34CC(C#N)(C3)C4)c(C(F)(F)F)n2)nnn1C)c1cccnc1Cl
• InChI: InChI=1S/C24H20ClF3N8O3/c1-12(13-4-3-7-30-18(13)25)39-21(38)32-19-16(34-35-36(19)2)15-6-5-14(17(31-15)24(26,27)28)20(37)33-23-8-22(9-23,10-23)11-29/h3-7,12H,8-10H2,1-2H3,(H,32,38)(H,33,37)
• InChIKey: OSBJSLUKTOSDHT-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 147.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.92
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The IUPAC name of 1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 166130428) is 1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

What is the SMILES notation for 1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The canonical SMILES for 1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is CC(OC(=O)Nc1c(-c2ccc(C(=O)NC34CC(C#N)(C3)C4)c(C(F)(F)F)n2)nnn1C)c1cccnc1Cl.

What is the InChIKey of 1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The InChIKey is OSBJSLUKTOSDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N8O3/c1-12(13-4-3-7-30-18(13)25)39-21(38)32-19-16(34-35-36(19)2)15-6-5-14(17(31-15)24(26,27)28)20(37)33-23-8-22(9-23,10-23)11-29/h3-7,12H,8-10H2,1-2H3,(H,32,38)(H,33,37).

What are the key properties of 1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 560.92 g/mol, XLogP of 4.43, 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-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 166130428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).