4-[[6-[1-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propan-2-yl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-[(2,4-difluorophenyl)-difluoromethyl]oxiran-2-yl]-3-pyridinyl]oxy]benzonitrile

C43H26F8N8O4 — CID 160749814

About 4-[[6-[1-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propan-2-yl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-[(2,4-difluorophenyl)-difluoromethyl]oxiran-2-yl]-3-pyridinyl]oxy]benzonitrile

4-[[6-[1-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propan-2-yl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-[(2,4-difluorophenyl)-difluoromethyl]oxiran-2-yl]-3-pyridinyl]oxy]benzonitrile (PubChem CID 160749814) has the molecular formula C43H26F8N8O4 and a molecular weight of 870.72 g/mol. Its IUPAC name is 4-[[6-[1-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propan-2-yl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-[(2,4-difluorophenyl)-difluoromethyl]oxiran-2-yl]-3-pyridinyl]oxy]benzonitrile.

Molecular Properties

• Compound Name: 4-[[6-[1-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propan-2-yl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-[(2,4-difluorophenyl)-difluoromethyl]oxiran-2-yl]-3-pyridinyl]oxy]benzonitrile
• PubChem CID: 160749814
• Molecular Formula: C43H26F8N8O4
• Molecular Weight: 870.72 g/mol
• Exact Mass: 870.19
• IUPAC Name: 4-[[6-[1-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propan-2-yl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-[(2,4-difluorophenyl)-difluoromethyl]oxiran-2-yl]-3-pyridinyl]oxy]benzonitrile
• SMILES: N#Cc1ccc(Oc2ccc(C(O)(Cn3cnnn3)C(F)(F)c3ccc(F)cc3F)nc2)cc1.N#Cc1ccc(Oc2ccc(C3(C(F)(F)c4ccc(F)cc4F)CO3)nc2)cc1
• InChI: InChI=1S/C22H14F4N6O2.C21H12F4N2O2/c23-15-3-7-18(19(24)9-15)22(25,26)21(33,12-32-13-29-30-31-32)20-8-6-17(11-28-20)34-16-4-1-14(10-27)2-5-16;22-14-3-7-17(18(23)9-14)21(24,25)20(12-28-20)19-8-6-16(11-27-19)29-15-4-1-13(10-26)2-5-15/h1-9,11,13,33H,12H2;1-9,11H,12H2
• InChIKey: RWQYGXQDCCJWDS-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 168.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.72
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[1-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propan-2-yl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-[(2,4-difluorophenyl)-difluoromethyl]oxiran-2-yl]-3-pyridinyl]oxy]benzonitrile?

The IUPAC name of 4-[[6-[1-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propan-2-yl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-[(2,4-difluorophenyl)-difluoromethyl]oxiran-2-yl]-3-pyridinyl]oxy]benzonitrile (CID 160749814) is 4-[[6-[1-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propan-2-yl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-[(2,4-difluorophenyl)-difluoromethyl]oxiran-2-yl]-3-pyridinyl]oxy]benzonitrile.

What is the SMILES notation for 4-[[6-[1-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propan-2-yl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-[(2,4-difluorophenyl)-difluoromethyl]oxiran-2-yl]-3-pyridinyl]oxy]benzonitrile?

The canonical SMILES for 4-[[6-[1-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propan-2-yl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-[(2,4-difluorophenyl)-difluoromethyl]oxiran-2-yl]-3-pyridinyl]oxy]benzonitrile is N#Cc1ccc(Oc2ccc(C(O)(Cn3cnnn3)C(F)(F)c3ccc(F)cc3F)nc2)cc1.N#Cc1ccc(Oc2ccc(C3(C(F)(F)c4ccc(F)cc4F)CO3)nc2)cc1.

What is the InChIKey of 4-[[6-[1-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propan-2-yl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-[(2,4-difluorophenyl)-difluoromethyl]oxiran-2-yl]-3-pyridinyl]oxy]benzonitrile?

The InChIKey is RWQYGXQDCCJWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F4N6O2.C21H12F4N2O2/c23-15-3-7-18(19(24)9-15)22(25,26)21(33,12-32-13-29-30-31-32)20-8-6-17(11-28-20)34-16-4-1-14(10-27)2-5-16;22-14-3-7-17(18(23)9-14)21(24,25)20(12-28-20)19-8-6-16(11-27-19)29-15-4-1-13(10-26)2-5-15/h1-9,11,13,33H,12H2;1-9,11H,12H2.

What are the key properties of 4-[[6-[1-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propan-2-yl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-[(2,4-difluorophenyl)-difluoromethyl]oxiran-2-yl]-3-pyridinyl]oxy]benzonitrile?

4-[[6-[1-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propan-2-yl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-[(2,4-difluorophenyl)-difluoromethyl]oxiran-2-yl]-3-pyridinyl]oxy]benzonitrile has a molecular weight of 870.72 g/mol, XLogP of 8.73, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[1-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propan-2-yl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-[(2,4-difluorophenyl)-difluoromethyl]oxiran-2-yl]-3-pyridinyl]oxy]benzonitrile is sourced from PubChem (CID 160749814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).