4-[[4-[2-[6-[difluoro-(9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl)methyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-3-fluorobenzonitrile

C31H18F4N6O2 — CID 135301110

IUPAC4-[[4-[2-[6-[difluoro-(9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl)methyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C4(O)Cn5nnnc5-c5cc(F)ccc54)nc3)cc2)c(F)c1
InChIInChI=1S/C31H18F4N6O2/c32-23-8-11-26-25(14-23)29-38-39-40-41(29)18-30(26,42)31(34,35)28-12-6-20(16-37-28)2-1-19-4-9-24(10-5-19)43-17-22-7-3-21(15-36)13-27(22)33/h3-14,16,42H,17-18H2
InChIKeyYLKFNYRHNYOZNQ-UHFFFAOYSA-N
MW582.52 g/mol
LogP4.86
Rot. Bonds5

About 4-[[4-[2-[6-[difluoro-(9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl)methyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-3-fluorobenzonitrile

4-[[4-[2-[6-[difluoro-(9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl)methyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-3-fluorobenzonitrile (PubChem CID 135301110) has the molecular formula C31H18F4N6O2 and a molecular weight of 582.52 g/mol. Its IUPAC name is 4-[[4-[2-[6-[difluoro-(9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl)methyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[4-[2-[6-[difluoro-(9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl)methyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-3-fluorobenzonitrile
PubChem CID135301110
Molecular FormulaC31H18F4N6O2
Molecular Weight582.52 g/mol
Exact Mass582.14
IUPAC Name4-[[4-[2-[6-[difluoro-(9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl)methyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C4(O)Cn5nnnc5-c5cc(F)ccc54)nc3)cc2)c(F)c1
InChIInChI=1S/C31H18F4N6O2/c32-23-8-11-26-25(14-23)29-38-39-40-41(29)18-30(26,42)31(34,35)28-12-6-20(16-37-28)2-1-19-4-9-24(10-5-19)43-17-22-7-3-21(15-36)13-27(22)33/h3-14,16,42H,17-18H2
InChIKeyYLKFNYRHNYOZNQ-UHFFFAOYSA-N
XLogP4.86
TPSA109.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.52
LogP ≤ 54.86
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-[difluoro-(9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl)methyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-3-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[6-[difluoro-(9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl)methyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[4-[2-[6-[difluoro-(9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl)methyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-3-fluorobenzonitrile (CID 135301110) is 4-[[4-[2-[6-[difluoro-(9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl)methyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[4-[2-[6-[difluoro-(9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl)methyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[4-[2-[6-[difluoro-(9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl)methyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-3-fluorobenzonitrile is N#Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C4(O)Cn5nnnc5-c5cc(F)ccc54)nc3)cc2)c(F)c1.
What is the InChIKey of 4-[[4-[2-[6-[difluoro-(9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl)methyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-3-fluorobenzonitrile?
The InChIKey is YLKFNYRHNYOZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18F4N6O2/c32-23-8-11-26-25(14-23)29-38-39-40-41(29)18-30(26,42)31(34,35)28-12-6-20(16-37-28)2-1-19-4-9-24(10-5-19)43-17-22-7-3-21(15-36)13-27(22)33/h3-14,16,42H,17-18H2.
What are the key properties of 4-[[4-[2-[6-[difluoro-(9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl)methyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-3-fluorobenzonitrile?
4-[[4-[2-[6-[difluoro-(9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl)methyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-3-fluorobenzonitrile has a molecular weight of 582.52 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[6-[difluoro-(9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl)methyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 135301110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).