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

C31H20ClF3N6O2 — CID 71621494

IUPAC4-[[4-[2-[6-[2-(4-chloro-2-fluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C(O)(Cn4cnnn4)c4ccc(Cl)cc4F)nc3)cc2)cc1
InChIInChI=1S/C31H20ClF3N6O2/c32-25-10-13-27(28(33)15-25)30(42,19-41-20-38-39-40-41)31(34,35)29-14-9-23(17-37-29)4-1-21-7-11-26(12-8-21)43-18-24-5-2-22(16-36)3-6-24/h2-3,5-15,17,20,42H,18-19H2
InChIKeyQGGPBLYNUKQPLU-UHFFFAOYSA-N
MW600.99 g/mol
LogP5.39
Rot. Bonds8

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

4-[[4-[2-[6-[2-(4-chloro-2-fluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile (PubChem CID 71621494) has the molecular formula C31H20ClF3N6O2 and a molecular weight of 600.99 g/mol. Its IUPAC name is 4-[[4-[2-[6-[2-(4-chloro-2-fluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-[6-[2-(4-chloro-2-fluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile
PubChem CID71621494
Molecular FormulaC31H20ClF3N6O2
Molecular Weight600.99 g/mol
Exact Mass600.13
IUPAC Name4-[[4-[2-[6-[2-(4-chloro-2-fluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C(O)(Cn4cnnn4)c4ccc(Cl)cc4F)nc3)cc2)cc1
InChIInChI=1S/C31H20ClF3N6O2/c32-25-10-13-27(28(33)15-25)30(42,19-41-20-38-39-40-41)31(34,35)29-14-9-23(17-37-29)4-1-21-7-11-26(12-8-21)43-18-24-5-2-22(16-36)3-6-24/h2-3,5-15,17,20,42H,18-19H2
InChIKeyQGGPBLYNUKQPLU-UHFFFAOYSA-N
XLogP5.39
TPSA109.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.99
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[6-[2-(4-chloro-2-fluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 4-[[4-[2-[6-[2-(4-chloro-2-fluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile (CID 71621494) is 4-[[4-[2-[6-[2-(4-chloro-2-fluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[2-[6-[2-(4-chloro-2-fluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[2-[6-[2-(4-chloro-2-fluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile is N#Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C(O)(Cn4cnnn4)c4ccc(Cl)cc4F)nc3)cc2)cc1.
What is the InChIKey of 4-[[4-[2-[6-[2-(4-chloro-2-fluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile?
The InChIKey is QGGPBLYNUKQPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20ClF3N6O2/c32-25-10-13-27(28(33)15-25)30(42,19-41-20-38-39-40-41)31(34,35)29-14-9-23(17-37-29)4-1-21-7-11-26(12-8-21)43-18-24-5-2-22(16-36)3-6-24/h2-3,5-15,17,20,42H,18-19H2.
What are the key properties of 4-[[4-[2-[6-[2-(4-chloro-2-fluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile?
4-[[4-[2-[6-[2-(4-chloro-2-fluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile has a molecular weight of 600.99 g/mol, XLogP of 5.39, 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-(4-chloro-2-fluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 71621494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).