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

C30H20F5N3O3 — CID 58270183

IUPAC1-[6-[2-[difluoro-[4-(4-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(-c2ccc(C(F)(F)Oc3ccccc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)cc2)cc1
InChIInChI=1S/C30H20F5N3O3/c1-18-9-11-19(12-10-18)20-13-15-21(16-14-20)30(34,35)41-25-7-3-2-5-22(25)24-6-4-8-26(37-24)38-27(29(31,32)33)23(17-36-38)28(39)40/h2-17H,1H3,(H,39,40)
InChIKeyINLLOBUZYZFFCR-UHFFFAOYSA-N
MW565.50 g/mol
LogP7.76
Rot. Bonds7

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

1-[6-[2-[difluoro-[4-(4-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 58270183) has the molecular formula C30H20F5N3O3 and a molecular weight of 565.50 g/mol. Its IUPAC name is 1-[6-[2-[difluoro-[4-(4-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[difluoro-[4-(4-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID58270183
Molecular FormulaC30H20F5N3O3
Molecular Weight565.50 g/mol
Exact Mass565.14
IUPAC Name1-[6-[2-[difluoro-[4-(4-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(-c2ccc(C(F)(F)Oc3ccccc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)cc2)cc1
InChIInChI=1S/C30H20F5N3O3/c1-18-9-11-19(12-10-18)20-13-15-21(16-14-20)30(34,35)41-25-7-3-2-5-22(25)24-6-4-8-26(37-24)38-27(29(31,32)33)23(17-36-38)28(39)40/h2-17H,1H3,(H,39,40)
InChIKeyINLLOBUZYZFFCR-UHFFFAOYSA-N
XLogP7.76
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.50
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
6-(4-Benzyloxyphenyl)-7-cyclohexyl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 15957962
1-[6-(3-Propan-2-yloxyphenyl)pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 126754445
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 5-8
CID 130199886
US10550102, Example 5-2
CID 130199916
2-[5-[(4-Ethyl-3-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
CID 86725578

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[difluoro-[4-(4-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[difluoro-[4-(4-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 58270183) is 1-[6-[2-[difluoro-[4-(4-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[difluoro-[4-(4-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[difluoro-[4-(4-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1ccc(-c2ccc(C(F)(F)Oc3ccccc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)cc2)cc1.
What is the InChIKey of 1-[6-[2-[difluoro-[4-(4-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is INLLOBUZYZFFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F5N3O3/c1-18-9-11-19(12-10-18)20-13-15-21(16-14-20)30(34,35)41-25-7-3-2-5-22(25)24-6-4-8-26(37-24)38-27(29(31,32)33)23(17-36-38)28(39)40/h2-17H,1H3,(H,39,40).
What are the key properties of 1-[6-[2-[difluoro-[4-(4-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[2-[difluoro-[4-(4-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 565.50 g/mol, XLogP of 7.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[difluoro-[4-(4-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 58270183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).