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

C22H20Cl2FN7O3 — CID 166130458

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

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[6-chloro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 166130458) has the molecular formula C22H20Cl2FN7O3 and a molecular weight of 520.35 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[6-chloro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

• Compound Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[6-chloro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
• PubChem CID: 166130458
• Molecular Formula: C22H20Cl2FN7O3
• Molecular Weight: 520.35 g/mol
• Exact Mass: 519.10
• IUPAC Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[6-chloro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
• SMILES: C[C@@H](OC(=O)Nc1c(-c2ccc(C(=O)NC34CC(F)(C3)C4)c(Cl)n2)nnn1C)c1cccnc1Cl
• InChI: InChI=1S/C22H20Cl2FN7O3/c1-11(12-4-3-7-26-16(12)23)35-20(34)28-18-15(30-31-32(18)2)14-6-5-13(17(24)27-14)19(33)29-22-8-21(25,9-22)10-22/h3-7,11H,8-10H2,1-2H3,(H,28,34)(H,29,33)/t11-,21?,22?/m1/s1
• InChIKey: WIJVOMDJLBIWFX-VHSYZXMLSA-N
• XLogP: 4.26
• TPSA: 123.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.35
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[6-chloro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[6-chloro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 166130458) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[6-chloro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

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

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

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

The InChIKey is WIJVOMDJLBIWFX-VHSYZXMLSA-N. The full InChI is InChI=1S/C22H20Cl2FN7O3/c1-11(12-4-3-7-26-16(12)23)35-20(34)28-18-15(30-31-32(18)2)14-6-5-13(17(24)27-14)19(33)29-22-8-21(25,9-22)10-22/h3-7,11H,8-10H2,1-2H3,(H,28,34)(H,29,33)/t11-,21?,22?/m1/s1.

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

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[6-chloro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 520.35 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[6-chloro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 166130458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).