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

C31H19F5N6O2 — CID 71621802

IUPAC4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C(O)(Cn4cnnn4)c4ccc(F)cc4F)nc3)cc2)cc1F
InChIInChI=1S/C31H19F5N6O2/c32-24-8-11-26(28(34)14-24)30(43,18-42-19-39-40-41-42)31(35,36)29-12-6-21(16-38-29)2-1-20-4-9-25(10-5-20)44-17-22-3-7-23(15-37)27(33)13-22/h3-14,16,19,43H,17-18H2
InChIKeyOKIDGSJJTARKGB-UHFFFAOYSA-N
MW602.52 g/mol
LogP5.02
Rot. Bonds8

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

4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile (PubChem CID 71621802) has the molecular formula C31H19F5N6O2 and a molecular weight of 602.52 g/mol. Its IUPAC name is 4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile
PubChem CID71621802
Molecular FormulaC31H19F5N6O2
Molecular Weight602.52 g/mol
Exact Mass602.15
IUPAC Name4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C(O)(Cn4cnnn4)c4ccc(F)cc4F)nc3)cc2)cc1F
InChIInChI=1S/C31H19F5N6O2/c32-24-8-11-26(28(34)14-24)30(43,18-42-19-39-40-41-42)31(35,36)29-12-6-21(16-38-29)2-1-20-4-9-25(10-5-20)44-17-22-3-7-23(15-37)27(33)13-22/h3-14,16,19,43H,17-18H2
InChIKeyOKIDGSJJTARKGB-UHFFFAOYSA-N
XLogP5.02
TPSA109.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.52
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile (CID 71621802) is 4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile is N#Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C(O)(Cn4cnnn4)c4ccc(F)cc4F)nc3)cc2)cc1F.
What is the InChIKey of 4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile?
The InChIKey is OKIDGSJJTARKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19F5N6O2/c32-24-8-11-26(28(34)14-24)30(43,18-42-19-39-40-41-42)31(35,36)29-12-6-21(16-38-29)2-1-20-4-9-25(10-5-20)44-17-22-3-7-23(15-37)27(33)13-22/h3-14,16,19,43H,17-18H2.
What are the key properties of 4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile?
4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile has a molecular weight of 602.52 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 71621802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).