[(2S)-1-[3-(4-cyanophenyl)-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate

C23H19F4N4O4P — CID 171759780

About [(2S)-1-[3-(4-cyanophenyl)-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate

[(2S)-1-[3-(4-cyanophenyl)-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate (PubChem CID 171759780) has the molecular formula C23H19F4N4O4P and a molecular weight of 522.40 g/mol. Its IUPAC name is [(2S)-1-[3-(4-cyanophenyl)-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2S)-1-[3-(4-cyanophenyl)-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate
• PubChem CID: 171759780
• Molecular Formula: C23H19F4N4O4P
• Molecular Weight: 522.40 g/mol
• Exact Mass: 522.11
• IUPAC Name: [(2S)-1-[3-(4-cyanophenyl)-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate
• SMILES: N#Cc1ccc(C23CC(C(F)(F)[C@](Cn4cncn4)(OP(=O)(O)O)c4ccc(F)cc4F)(C2)C3)cc1
• InChI: InChI=1S/C23H19F4N4O4P/c24-17-5-6-18(19(25)7-17)22(35-36(32,33)34,12-31-14-29-13-30-31)23(26,27)21-9-20(10-21,11-21)16-3-1-15(8-28)2-4-16/h1-7,13-14H,9-12H2,(H2,32,33,34)/t20?,21?,22-/m1/s1
• InChIKey: JPOZTZNCBNOVDV-LZBANZJXSA-N
• XLogP: 4.19
• TPSA: 121.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.40
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-(4-cyanophenyl)-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate?

The IUPAC name of [(2S)-1-[3-(4-cyanophenyl)-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate (CID 171759780) is [(2S)-1-[3-(4-cyanophenyl)-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate.

What is the SMILES notation for [(2S)-1-[3-(4-cyanophenyl)-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate?

The canonical SMILES for [(2S)-1-[3-(4-cyanophenyl)-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate is N#Cc1ccc(C23CC(C(F)(F)[C@](Cn4cncn4)(OP(=O)(O)O)c4ccc(F)cc4F)(C2)C3)cc1.

What is the InChIKey of [(2S)-1-[3-(4-cyanophenyl)-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate?

The InChIKey is JPOZTZNCBNOVDV-LZBANZJXSA-N. The full InChI is InChI=1S/C23H19F4N4O4P/c24-17-5-6-18(19(25)7-17)22(35-36(32,33)34,12-31-14-29-13-30-31)23(26,27)21-9-20(10-21,11-21)16-3-1-15(8-28)2-4-16/h1-7,13-14H,9-12H2,(H2,32,33,34)/t20?,21?,22-/m1/s1.

What are the key properties of [(2S)-1-[3-(4-cyanophenyl)-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate?

[(2S)-1-[3-(4-cyanophenyl)-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate has a molecular weight of 522.40 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[3-(4-cyanophenyl)-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 171759780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).