[1-[5-[2-[4-[(4-cyanophenyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-yl] dihydrogen phosphate

C31H21F4N6O5P — CID 71621339

About [1-[5-[2-[4-[(4-cyanophenyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-yl] dihydrogen phosphate

[1-[5-[2-[4-[(4-cyanophenyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-yl] dihydrogen phosphate (PubChem CID 71621339) has the molecular formula C31H21F4N6O5P and a molecular weight of 664.51 g/mol. Its IUPAC name is [1-[5-[2-[4-[(4-cyanophenyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [1-[5-[2-[4-[(4-cyanophenyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-yl] dihydrogen phosphate
• PubChem CID: 71621339
• Molecular Formula: C31H21F4N6O5P
• Molecular Weight: 664.51 g/mol
• Exact Mass: 664.12
• IUPAC Name: [1-[5-[2-[4-[(4-cyanophenyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-yl] dihydrogen phosphate
• SMILES: N#Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C(Cn4cnnn4)(OP(=O)(O)O)c4ccc(F)cc4F)nc3)cc2)cc1
• InChI: InChI=1S/C31H21F4N6O5P/c32-25-10-13-27(28(33)15-25)30(46-47(42,43)44,19-41-20-38-39-40-41)31(34,35)29-14-9-23(17-37-29)4-1-21-7-11-26(12-8-21)45-18-24-5-2-22(16-36)3-6-24/h2-3,5-15,17,20H,18-19H2,(H2,42,43,44)
• InChIKey: QGYXEUWLVNJMSY-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 156.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.51
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[5-[2-[4-[(4-cyanophenyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-yl] dihydrogen phosphate?

The IUPAC name of [1-[5-[2-[4-[(4-cyanophenyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-yl] dihydrogen phosphate (CID 71621339) is [1-[5-[2-[4-[(4-cyanophenyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-yl] dihydrogen phosphate.

What is the SMILES notation for [1-[5-[2-[4-[(4-cyanophenyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-yl] dihydrogen phosphate?

The canonical SMILES for [1-[5-[2-[4-[(4-cyanophenyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-yl] dihydrogen phosphate is N#Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C(Cn4cnnn4)(OP(=O)(O)O)c4ccc(F)cc4F)nc3)cc2)cc1.

What is the InChIKey of [1-[5-[2-[4-[(4-cyanophenyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-yl] dihydrogen phosphate?

The InChIKey is QGYXEUWLVNJMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F4N6O5P/c32-25-10-13-27(28(33)15-25)30(46-47(42,43)44,19-41-20-38-39-40-41)31(34,35)29-14-9-23(17-37-29)4-1-21-7-11-26(12-8-21)45-18-24-5-2-22(16-36)3-6-24/h2-3,5-15,17,20H,18-19H2,(H2,42,43,44).

What are the key properties of [1-[5-[2-[4-[(4-cyanophenyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-yl] dihydrogen phosphate?

[1-[5-[2-[4-[(4-cyanophenyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-yl] dihydrogen phosphate has a molecular weight of 664.51 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-[2-[4-[(4-cyanophenyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 71621339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).