[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate

C24H22F3N5O3 — CID 167604298

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate (PubChem CID 167604298) has the molecular formula C24H22F3N5O3 and a molecular weight of 485.47 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate.

Molecular Properties

• Compound Name: [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate
• PubChem CID: 167604298
• Molecular Formula: C24H22F3N5O3
• Molecular Weight: 485.47 g/mol
• Exact Mass: 485.17
• IUPAC Name: [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate
• SMILES: C[C@@H](OC(=O)Cc1c(-c2ncc(C(=O)CC34CC(F)(C3)C4)cn2)cnn1C)c1cc(F)cnc1F
• InChI: InChI=1S/C24H22F3N5O3/c1-13(16-3-15(25)8-28-21(16)26)35-20(34)4-18-17(9-31-32(18)2)22-29-6-14(7-30-22)19(33)5-23-10-24(27,11-23)12-23/h3,6-9,13H,4-5,10-12H2,1-2H3/t13-,23?,24?/m1/s1
• InChIKey: AHQUYCYWGYAHLN-WGVBPGGZSA-N
• XLogP: 3.86
• TPSA: 99.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.47
LogP ≤ 5	3.86
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-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate?

The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate (CID 167604298) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate.

What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate?

The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate is C[C@@H](OC(=O)Cc1c(-c2ncc(C(=O)CC34CC(F)(C3)C4)cn2)cnn1C)c1cc(F)cnc1F.

What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate?

The InChIKey is AHQUYCYWGYAHLN-WGVBPGGZSA-N. The full InChI is InChI=1S/C24H22F3N5O3/c1-13(16-3-15(25)8-28-21(16)26)35-20(34)4-18-17(9-31-32(18)2)22-29-6-14(7-30-22)19(33)5-23-10-24(27,11-23)12-23/h3,6-9,13H,4-5,10-12H2,1-2H3/t13-,23?,24?/m1/s1.

What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate?

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate has a molecular weight of 485.47 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate is sourced from PubChem (CID 167604298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).