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

C25H24ClF2N5O3 — CID 167543350

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

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate (PubChem CID 167543350) has the molecular formula C25H24ClF2N5O3 and a molecular weight of 515.95 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate.

Molecular Properties

• Compound Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
• PubChem CID: 167543350
• Molecular Formula: C25H24ClF2N5O3
• Molecular Weight: 515.95 g/mol
• Exact Mass: 515.15
• IUPAC Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
• SMILES: C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC34CC(C(F)F)(C3)C4)cn2)nnn1C)c1cccnc1Cl
• InChI: InChI=1S/C25H24ClF2N5O3/c1-14(16-4-3-7-29-22(16)26)36-20(35)8-18-21(31-32-33(18)2)17-6-5-15(10-30-17)19(34)9-24-11-25(12-24,13-24)23(27)28/h3-7,10,14,23H,8-9,11-13H2,1-2H3/t14-,24?,25?/m1/s1
• InChIKey: BMBRPECDTRXKKB-PAYKONRZSA-N
• XLogP: 4.78
• TPSA: 99.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.95
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
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] 2-[5-[5-[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?

The IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate (CID 167543350) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate.

What is the SMILES notation for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?

The canonical SMILES for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate is C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC34CC(C(F)F)(C3)C4)cn2)nnn1C)c1cccnc1Cl.

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

The InChIKey is BMBRPECDTRXKKB-PAYKONRZSA-N. The full InChI is InChI=1S/C25H24ClF2N5O3/c1-14(16-4-3-7-29-22(16)26)36-20(35)8-18-21(31-32-33(18)2)17-6-5-15(10-30-17)19(34)9-24-11-25(12-24,13-24)23(27)28/h3-7,10,14,23H,8-9,11-13H2,1-2H3/t14-,24?,25?/m1/s1.

What are the key properties of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate has a molecular weight of 515.95 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate is sourced from PubChem (CID 167543350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).