4-[[4-[2-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile

C31H20F4N6O — CID 138690777

About 4-[[4-[2-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile

4-[[4-[2-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile (PubChem CID 138690777) has the molecular formula C31H20F4N6O and a molecular weight of 568.53 g/mol. Its IUPAC name is 4-[[4-[2-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[2-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile
• PubChem CID: 138690777
• Molecular Formula: C31H20F4N6O
• Molecular Weight: 568.53 g/mol
• Exact Mass: 568.16
• IUPAC Name: 4-[[4-[2-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile
• SMILES: N#Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)[C@@H](Cn4cnnn4)c4ccc(F)cc4F)nc3)cc2)cc1
• InChI: InChI=1S/C31H20F4N6O/c32-25-10-13-27(29(33)15-25)28(18-41-20-38-39-40-41)31(34,35)30-14-9-23(17-37-30)4-1-21-7-11-26(12-8-21)42-19-24-5-2-22(16-36)3-6-24/h2-3,5-15,17,20,28H,18-19H2/t28-/m0/s1
• InChIKey: RKDYIOGHCIESBV-NDEPHWFRSA-N
• XLogP: 5.77
• TPSA: 89.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.53
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile?

The IUPAC name of 4-[[4-[2-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile (CID 138690777) is 4-[[4-[2-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile.

What is the SMILES notation for 4-[[4-[2-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile?

The canonical SMILES for 4-[[4-[2-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile is N#Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)[C@@H](Cn4cnnn4)c4ccc(F)cc4F)nc3)cc2)cc1.

What is the InChIKey of 4-[[4-[2-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile?

The InChIKey is RKDYIOGHCIESBV-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H20F4N6O/c32-25-10-13-27(29(33)15-25)28(18-41-20-38-39-40-41)31(34,35)30-14-9-23(17-37-30)4-1-21-7-11-26(12-8-21)42-19-24-5-2-22(16-36)3-6-24/h2-3,5-15,17,20,28H,18-19H2/t28-/m0/s1.

What are the key properties of 4-[[4-[2-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile?

4-[[4-[2-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile has a molecular weight of 568.53 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 138690777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).