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

C31H23F4N3O4 — CID 68869964

IUPAC1-[6-[5-fluoro-2-[[4-(4-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOc1ccc(-c2ccc(COc3ccc(F)cc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c(C)c2)cc1
InChIInChI=1S/C31H23F4N3O4/c1-18-14-20(19-8-11-23(41-2)12-9-19)6-7-21(18)17-42-27-13-10-22(32)15-24(27)26-4-3-5-28(37-26)38-29(31(33,34)35)25(16-36-38)30(39)40/h3-16H,17H2,1-2H3,(H,39,40)
InChIKeyZGSDLJNUJXSBFC-UHFFFAOYSA-N
MW577.53 g/mol
LogP7.35
Rot. Bonds8

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

1-[6-[5-fluoro-2-[[4-(4-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 68869964) has the molecular formula C31H23F4N3O4 and a molecular weight of 577.53 g/mol. Its IUPAC name is 1-[6-[5-fluoro-2-[[4-(4-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[5-fluoro-2-[[4-(4-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID68869964
Molecular FormulaC31H23F4N3O4
Molecular Weight577.53 g/mol
Exact Mass577.16
IUPAC Name1-[6-[5-fluoro-2-[[4-(4-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOc1ccc(-c2ccc(COc3ccc(F)cc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c(C)c2)cc1
InChIInChI=1S/C31H23F4N3O4/c1-18-14-20(19-8-11-23(41-2)12-9-19)6-7-21(18)17-42-27-13-10-22(32)15-24(27)26-4-3-5-28(37-26)38-29(31(33,34)35)25(16-36-38)30(39)40/h3-16H,17H2,1-2H3,(H,39,40)
InChIKeyZGSDLJNUJXSBFC-UHFFFAOYSA-N
XLogP7.35
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.53
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-fluoro-2-[[4-(4-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[5-fluoro-2-[[4-(4-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 68869964) is 1-[6-[5-fluoro-2-[[4-(4-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[5-fluoro-2-[[4-(4-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[5-fluoro-2-[[4-(4-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is COc1ccc(-c2ccc(COc3ccc(F)cc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c(C)c2)cc1.
What is the InChIKey of 1-[6-[5-fluoro-2-[[4-(4-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is ZGSDLJNUJXSBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F4N3O4/c1-18-14-20(19-8-11-23(41-2)12-9-19)6-7-21(18)17-42-27-13-10-22(32)15-24(27)26-4-3-5-28(37-26)38-29(31(33,34)35)25(16-36-38)30(39)40/h3-16H,17H2,1-2H3,(H,39,40).
What are the key properties of 1-[6-[5-fluoro-2-[[4-(4-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[5-fluoro-2-[[4-(4-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 577.53 g/mol, XLogP of 7.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-fluoro-2-[[4-(4-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 68869964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).