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

C23H20ClFN8O3 — CID 166130359

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

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-3-fluoro-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 166130359) has the molecular formula C23H20ClFN8O3 and a molecular weight of 510.92 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-3-fluoro-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

• Compound Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-3-fluoro-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
• PubChem CID: 166130359
• Molecular Formula: C23H20ClFN8O3
• Molecular Weight: 510.92 g/mol
• Exact Mass: 510.13
• IUPAC Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-3-fluoro-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
• SMILES: C[C@@H](OC(=O)Nc1c(-c2ncc(C(=O)NC34CC(C#N)(C3)C4)cc2F)nnn1C)c1cccnc1Cl
• InChI: InChI=1S/C23H20ClFN8O3/c1-12(14-4-3-5-27-18(14)24)36-21(35)29-19-17(31-32-33(19)2)16-15(25)6-13(7-28-16)20(34)30-23-8-22(9-23,10-23)11-26/h3-7,12H,8-10H2,1-2H3,(H,29,35)(H,30,34)/t12-,22?,23?/m1/s1
• InChIKey: SHSATEHNLJZFQA-OEUPSVAESA-N
• XLogP: 3.55
• TPSA: 147.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.92
LogP ≤ 5	3.55
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 [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-3-fluoro-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-3-fluoro-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 166130359) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-3-fluoro-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

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

The canonical SMILES for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-3-fluoro-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ncc(C(=O)NC34CC(C#N)(C3)C4)cc2F)nnn1C)c1cccnc1Cl.

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

The InChIKey is SHSATEHNLJZFQA-OEUPSVAESA-N. The full InChI is InChI=1S/C23H20ClFN8O3/c1-12(14-4-3-5-27-18(14)24)36-21(35)29-19-17(31-32-33(19)2)16-15(25)6-13(7-28-16)20(34)30-23-8-22(9-23,10-23)11-26/h3-7,12H,8-10H2,1-2H3,(H,29,35)(H,30,34)/t12-,22?,23?/m1/s1.

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

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-3-fluoro-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 510.92 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-3-fluoro-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 166130359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).