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

C23H22ClF2N7O3 — CID 166130422

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

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 166130422) has the molecular formula C23H22ClF2N7O3 and a molecular weight of 517.92 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[3-(difluoromethyl)-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-[5-[[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
• PubChem CID: 166130422
• Molecular Formula: C23H22ClF2N7O3
• Molecular Weight: 517.92 g/mol
• Exact Mass: 517.14
• IUPAC Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[3-(difluoromethyl)-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(C(F)F)(C3)C4)cn2)nnn1C)c1cccnc1Cl
• InChI: InChI=1S/C23H22ClF2N7O3/c1-12(14-4-3-7-27-17(14)24)36-21(35)29-18-16(31-32-33(18)2)15-6-5-13(8-28-15)19(34)30-23-9-22(10-23,11-23)20(25)26/h3-8,12,20H,9-11H2,1-2H3,(H,29,35)(H,30,34)/t12-,22?,23?/m1/s1
• InChIKey: OIBIOFDFFVWANG-OEUPSVAESA-N
• XLogP: 4.15
• TPSA: 123.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.92
LogP ≤ 5	4.15
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-[5-[[3-(difluoromethyl)-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-[5-[[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 166130422) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[3-(difluoromethyl)-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-[5-[[3-(difluoromethyl)-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-[5-[[3-(difluoromethyl)-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(C(F)F)(C3)C4)cn2)nnn1C)c1cccnc1Cl.

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

The InChIKey is OIBIOFDFFVWANG-OEUPSVAESA-N. The full InChI is InChI=1S/C23H22ClF2N7O3/c1-12(14-4-3-7-27-17(14)24)36-21(35)29-18-16(31-32-33(18)2)15-6-5-13(8-28-15)19(34)30-23-9-22(10-23,11-23)20(25)26/h3-8,12,20H,9-11H2,1-2H3,(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-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 517.92 g/mol, XLogP of 4.15, 7 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-[5-[[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 166130422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).