4-[[4-[2-[6-[[(2S)-2-(2,4-difluorophenyl)-3-(tetrazol-1-yl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile

C31H18F4N6O2 — CID 159622742

About 4-[[4-[2-[6-[[(2S)-2-(2,4-difluorophenyl)-3-(tetrazol-1-yl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile

4-[[4-[2-[6-[[(2S)-2-(2,4-difluorophenyl)-3-(tetrazol-1-yl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile (PubChem CID 159622742) has the molecular formula C31H18F4N6O2 and a molecular weight of 582.52 g/mol. Its IUPAC name is 4-[[4-[2-[6-[[(2S)-2-(2,4-difluorophenyl)-3-(tetrazol-1-yl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[2-[6-[[(2S)-2-(2,4-difluorophenyl)-3-(tetrazol-1-yl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile
• PubChem CID: 159622742
• Molecular Formula: C31H18F4N6O2
• Molecular Weight: 582.52 g/mol
• Exact Mass: 582.14
• IUPAC Name: 4-[[4-[2-[6-[[(2S)-2-(2,4-difluorophenyl)-3-(tetrazol-1-yl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile
• SMILES: N#Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)[C@@]4(c5ccc(F)cc5F)OC4n4cnnn4)nc3)cc2)cc1
• InChI: InChI=1S/C31H18F4N6O2/c32-24-10-13-26(27(33)15-24)30(29(43-30)41-19-38-39-40-41)31(34,35)28-14-9-22(17-37-28)4-1-20-7-11-25(12-8-20)42-18-23-5-2-21(16-36)3-6-23/h2-3,5-15,17,19,29H,18H2/t29?,30-/m0/s1
• InChIKey: MOCDMMFAMSNSRF-ZSXSBBPPSA-N
• XLogP: 5.41
• TPSA: 102.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.52
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[4-[2-[6-[[(2S)-2-(2,4-difluorophenyl)-3-(tetrazol-1-yl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile (CID 159622742) is 4-[[4-[2-[6-[[(2S)-2-(2,4-difluorophenyl)-3-(tetrazol-1-yl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile.

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

The canonical SMILES for 4-[[4-[2-[6-[[(2S)-2-(2,4-difluorophenyl)-3-(tetrazol-1-yl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile is N#Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)[C@@]4(c5ccc(F)cc5F)OC4n4cnnn4)nc3)cc2)cc1.

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

The InChIKey is MOCDMMFAMSNSRF-ZSXSBBPPSA-N. The full InChI is InChI=1S/C31H18F4N6O2/c32-24-10-13-26(27(33)15-24)30(29(43-30)41-19-38-39-40-41)31(34,35)28-14-9-22(17-37-28)4-1-20-7-11-25(12-8-20)42-18-23-5-2-21(16-36)3-6-23/h2-3,5-15,17,19,29H,18H2/t29?,30-/m0/s1.

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

4-[[4-[2-[6-[[(2S)-2-(2,4-difluorophenyl)-3-(tetrazol-1-yl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile has a molecular weight of 582.52 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-[6-[[(2S)-2-(2,4-difluorophenyl)-3-(tetrazol-1-yl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 159622742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).