3-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxy]-2-fluorobenzonitrile

C22H13F5N6O2 — CID 151733319

About 3-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxy]-2-fluorobenzonitrile

3-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxy]-2-fluorobenzonitrile (PubChem CID 151733319) has the molecular formula C22H13F5N6O2 and a molecular weight of 488.38 g/mol. Its IUPAC name is 3-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxy]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 3-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxy]-2-fluorobenzonitrile
• PubChem CID: 151733319
• Molecular Formula: C22H13F5N6O2
• Molecular Weight: 488.38 g/mol
• Exact Mass: 488.10
• IUPAC Name: 3-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxy]-2-fluorobenzonitrile
• SMILES: N#Cc1cccc(Oc2ccc(C(F)(F)C(O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)c1F
• InChI: InChI=1S/C22H13F5N6O2/c23-14-4-6-16(17(24)8-14)21(34,11-33-12-30-31-32-33)22(26,27)19-7-5-15(10-29-19)35-18-3-1-2-13(9-28)20(18)25/h1-8,10,12,34H,11H2
• InChIKey: RLAANQXKEKOCFM-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 109.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.38
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxy]-2-fluorobenzonitrile?

The IUPAC name of 3-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxy]-2-fluorobenzonitrile (CID 151733319) is 3-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxy]-2-fluorobenzonitrile.

What is the SMILES notation for 3-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxy]-2-fluorobenzonitrile?

The canonical SMILES for 3-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxy]-2-fluorobenzonitrile is N#Cc1cccc(Oc2ccc(C(F)(F)C(O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)c1F.

What is the InChIKey of 3-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxy]-2-fluorobenzonitrile?

The InChIKey is RLAANQXKEKOCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F5N6O2/c23-14-4-6-16(17(24)8-14)21(34,11-33-12-30-31-32-33)22(26,27)19-7-5-15(10-29-19)35-18-3-1-2-13(9-28)20(18)25/h1-8,10,12,34H,11H2.

What are the key properties of 3-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxy]-2-fluorobenzonitrile?

3-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxy]-2-fluorobenzonitrile has a molecular weight of 488.38 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxy]-2-fluorobenzonitrile is sourced from PubChem (CID 151733319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).