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

C35H25F4N7O4 — CID 86567920

IUPAC1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2ccc(COc3ccc(C#Cc4ccc(C(F)(F)C(O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)cc2)c1
InChIInChI=1S/C35H25F4N7O4/c36-28-10-13-30(31(37)15-28)34(49,21-46-22-41-43-44-46)35(38,39)32-14-9-24(16-40-32)2-1-23-7-11-29(12-8-23)50-20-26-5-3-25(4-6-26)18-45-19-27(17-42-45)33(47)48/h3-17,19,22,49H,18,20-21H2,(H,47,48)
InChIKeyLBUIJCLOWMDZHP-UHFFFAOYSA-N
MW683.62 g/mol
LogP4.95
Rot. Bonds11

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

1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl]pyrazole-4-carboxylic acid (PubChem CID 86567920) has the molecular formula C35H25F4N7O4 and a molecular weight of 683.62 g/mol. Its IUPAC name is 1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl]pyrazole-4-carboxylic acid
PubChem CID86567920
Molecular FormulaC35H25F4N7O4
Molecular Weight683.62 g/mol
Exact Mass683.19
IUPAC Name1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2ccc(COc3ccc(C#Cc4ccc(C(F)(F)C(O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)cc2)c1
InChIInChI=1S/C35H25F4N7O4/c36-28-10-13-30(31(37)15-28)34(49,21-46-22-41-43-44-46)35(38,39)32-14-9-24(16-40-32)2-1-23-7-11-29(12-8-23)50-20-26-5-3-25(4-6-26)18-45-19-27(17-42-45)33(47)48/h3-17,19,22,49H,18,20-21H2,(H,47,48)
InChIKeyLBUIJCLOWMDZHP-UHFFFAOYSA-N
XLogP4.95
TPSA141.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.62
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl]pyrazole-4-carboxylic acid (CID 86567920) is 1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(Cc2ccc(COc3ccc(C#Cc4ccc(C(F)(F)C(O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)cc2)c1.
What is the InChIKey of 1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is LBUIJCLOWMDZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25F4N7O4/c36-28-10-13-30(31(37)15-28)34(49,21-46-22-41-43-44-46)35(38,39)32-14-9-24(16-40-32)2-1-23-7-11-29(12-8-23)50-20-26-5-3-25(4-6-26)18-45-19-27(17-42-45)33(47)48/h3-17,19,22,49H,18,20-21H2,(H,47,48).
What are the key properties of 1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl]pyrazole-4-carboxylic acid?
1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 683.62 g/mol, XLogP of 4.95, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 86567920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).