1-[6-[2-[[4-(4-cyanophenyl)-2-(2-methylpropoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C34H27F3N4O4 — CID 68869324

IUPAC1-[6-[2-[[4-(4-cyanophenyl)-2-(2-methylpropoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCC(C)COc1cc(-c2ccc(C#N)cc2)ccc1COc1ccccc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1
InChIInChI=1S/C34H27F3N4O4/c1-21(2)19-44-30-16-24(23-12-10-22(17-38)11-13-23)14-15-25(30)20-45-29-8-4-3-6-26(29)28-7-5-9-31(40-28)41-32(34(35,36)37)27(18-39-41)33(42)43/h3-16,18,21H,19-20H2,1-2H3,(H,42,43)
InChIKeySFRBALQWQGYJQZ-UHFFFAOYSA-N
MW612.61 g/mol
LogP7.80
Rot. Bonds10

About 1-[6-[2-[[4-(4-cyanophenyl)-2-(2-methylpropoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[2-[[4-(4-cyanophenyl)-2-(2-methylpropoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 68869324) has the molecular formula C34H27F3N4O4 and a molecular weight of 612.61 g/mol. Its IUPAC name is 1-[6-[2-[[4-(4-cyanophenyl)-2-(2-methylpropoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[[4-(4-cyanophenyl)-2-(2-methylpropoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID68869324
Molecular FormulaC34H27F3N4O4
Molecular Weight612.61 g/mol
Exact Mass612.20
IUPAC Name1-[6-[2-[[4-(4-cyanophenyl)-2-(2-methylpropoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCC(C)COc1cc(-c2ccc(C#N)cc2)ccc1COc1ccccc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1
InChIInChI=1S/C34H27F3N4O4/c1-21(2)19-44-30-16-24(23-12-10-22(17-38)11-13-23)14-15-25(30)20-45-29-8-4-3-6-26(29)28-7-5-9-31(40-28)41-32(34(35,36)37)27(18-39-41)33(42)43/h3-16,18,21H,19-20H2,1-2H3,(H,42,43)
InChIKeySFRBALQWQGYJQZ-UHFFFAOYSA-N
XLogP7.80
TPSA110.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.61
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[4-(4-cyanophenyl)-2-(2-methylpropoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[[4-(4-cyanophenyl)-2-(2-methylpropoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 68869324) is 1-[6-[2-[[4-(4-cyanophenyl)-2-(2-methylpropoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[[4-(4-cyanophenyl)-2-(2-methylpropoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[[4-(4-cyanophenyl)-2-(2-methylpropoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CC(C)COc1cc(-c2ccc(C#N)cc2)ccc1COc1ccccc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1.
What is the InChIKey of 1-[6-[2-[[4-(4-cyanophenyl)-2-(2-methylpropoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is SFRBALQWQGYJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F3N4O4/c1-21(2)19-44-30-16-24(23-12-10-22(17-38)11-13-23)14-15-25(30)20-45-29-8-4-3-6-26(29)28-7-5-9-31(40-28)41-32(34(35,36)37)27(18-39-41)33(42)43/h3-16,18,21H,19-20H2,1-2H3,(H,42,43).
What are the key properties of 1-[6-[2-[[4-(4-cyanophenyl)-2-(2-methylpropoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[2-[[4-(4-cyanophenyl)-2-(2-methylpropoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 612.61 g/mol, XLogP of 7.80, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[[4-(4-cyanophenyl)-2-(2-methylpropoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 68869324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).