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

C34H30F3N3O5 — CID 68870234

IUPAC1-[6-[2-[[4-(4-methoxyphenyl)-2-(2-methylpropoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOc1ccc(-c2ccc(COc3ccccc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c(OCC(C)C)c2)cc1
InChIInChI=1S/C34H30F3N3O5/c1-21(2)19-44-30-17-23(22-13-15-25(43-3)16-14-22)11-12-24(30)20-45-29-9-5-4-7-26(29)28-8-6-10-31(39-28)40-32(34(35,36)37)27(18-38-40)33(41)42/h4-18,21H,19-20H2,1-3H3,(H,41,42)
InChIKeyWYBUOAQMWGZXGI-UHFFFAOYSA-N
MW617.62 g/mol
LogP7.94
Rot. Bonds11

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

1-[6-[2-[[4-(4-methoxyphenyl)-2-(2-methylpropoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 68870234) has the molecular formula C34H30F3N3O5 and a molecular weight of 617.62 g/mol. Its IUPAC name is 1-[6-[2-[[4-(4-methoxyphenyl)-2-(2-methylpropoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[[4-(4-methoxyphenyl)-2-(2-methylpropoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID68870234
Molecular FormulaC34H30F3N3O5
Molecular Weight617.62 g/mol
Exact Mass617.21
IUPAC Name1-[6-[2-[[4-(4-methoxyphenyl)-2-(2-methylpropoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOc1ccc(-c2ccc(COc3ccccc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c(OCC(C)C)c2)cc1
InChIInChI=1S/C34H30F3N3O5/c1-21(2)19-44-30-17-23(22-13-15-25(43-3)16-14-22)11-12-24(30)20-45-29-9-5-4-7-26(29)28-8-6-10-31(39-28)40-32(34(35,36)37)27(18-38-40)33(41)42/h4-18,21H,19-20H2,1-3H3,(H,41,42)
InChIKeyWYBUOAQMWGZXGI-UHFFFAOYSA-N
XLogP7.94
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.62
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[6-[2-[[4-[1-(Cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118626235
1-[6-[2-[[4-[1-(Cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid
CID 118626261
1-[6-[2-[[4-[1-(Cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3,3-dimethylcyclohexen-1-yl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118626282
1-[6-[2-[[4-[1-(Cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]cyclohexen-1-yl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118626306
US10550102, Example 3a
CID 118628067
1-[6-(3-Propan-2-yloxyphenyl)pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 126754445
6-(4-Benzyloxyphenyl)-7-cyclohexyl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 15957962
2-(5-(3-methoxy-4-methylphenyl)-1H-pyrazol-1-yl)isonicotinic acid
CID 76901619
1-[6-[2-[[4-[1-(Cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]cyclopenten-1-yl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118626310
US10550102, Example 5-3
CID 118628059
US10550102, Example 5-8
CID 130199886
US10550102, Example 5-2
CID 130199916

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[4-(4-methoxyphenyl)-2-(2-methylpropoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[[4-(4-methoxyphenyl)-2-(2-methylpropoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 68870234) is 1-[6-[2-[[4-(4-methoxyphenyl)-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-methoxyphenyl)-2-(2-methylpropoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[[4-(4-methoxyphenyl)-2-(2-methylpropoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is COc1ccc(-c2ccc(COc3ccccc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c(OCC(C)C)c2)cc1.
What is the InChIKey of 1-[6-[2-[[4-(4-methoxyphenyl)-2-(2-methylpropoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is WYBUOAQMWGZXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3N3O5/c1-21(2)19-44-30-17-23(22-13-15-25(43-3)16-14-22)11-12-24(30)20-45-29-9-5-4-7-26(29)28-8-6-10-31(39-28)40-32(34(35,36)37)27(18-38-40)33(41)42/h4-18,21H,19-20H2,1-3H3,(H,41,42).
What are the key properties of 1-[6-[2-[[4-(4-methoxyphenyl)-2-(2-methylpropoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[2-[[4-(4-methoxyphenyl)-2-(2-methylpropoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 617.62 g/mol, XLogP of 7.94, 11 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-methoxyphenyl)-2-(2-methylpropoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 68870234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).