4-[6-[4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid

C22H17F3N4O3S — CID 162757050

IUPAC4-[6-[4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
SMILESCc1nc(COc2cc(C(F)(F)F)nn2C)sc1-c1cccc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C22H17F3N4O3S/c1-12-20(16-5-3-4-15(27-16)13-6-8-14(9-7-13)21(30)31)33-18(26-12)11-32-19-10-17(22(23,24)25)28-29(19)2/h3-10H,11H2,1-2H3,(H,30,31)
InChIKeyCSSUWHZYMBIADV-UHFFFAOYSA-N
MW474.46 g/mol
LogP5.21
Rot. Bonds6

About 4-[6-[4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid

4-[6-[4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (PubChem CID 162757050) has the molecular formula C22H17F3N4O3S and a molecular weight of 474.46 g/mol. Its IUPAC name is 4-[6-[4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[6-[4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
PubChem CID162757050
Molecular FormulaC22H17F3N4O3S
Molecular Weight474.46 g/mol
Exact Mass474.10
IUPAC Name4-[6-[4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
SMILESCc1nc(COc2cc(C(F)(F)F)nn2C)sc1-c1cccc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C22H17F3N4O3S/c1-12-20(16-5-3-4-15(27-16)13-6-8-14(9-7-13)21(30)31)33-18(26-12)11-32-19-10-17(22(23,24)25)28-29(19)2/h3-10H,11H2,1-2H3,(H,30,31)
InChIKeyCSSUWHZYMBIADV-UHFFFAOYSA-N
XLogP5.21
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.46
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[6-[4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid with MolForge

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Related Compounds

US20230348450, Example 19
CID 162757075
US20230348450, Example 18
CID 162757113
US20230348450, Example 22
CID 162757260
US20230348450, Example 131
CID 162757282
US20230348450, Example 17
CID 162757351
US20230348450, Example 29
CID 162757192
US20230348450, Example 56
CID 162757332
US20230348450, Example 61
CID 162757355
US20230348450, Example 48
CID 166984039
US20230348450, Example 59
CID 162757043
1-[[5-Methyl-2-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid
CID 58127492
1-[[4-[3-(Pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
CID 58127622

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[6-[4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (CID 162757050) is 4-[6-[4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[6-[4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[6-[4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid is Cc1nc(COc2cc(C(F)(F)F)nn2C)sc1-c1cccc(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[6-[4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The InChIKey is CSSUWHZYMBIADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O3S/c1-12-20(16-5-3-4-15(27-16)13-6-8-14(9-7-13)21(30)31)33-18(26-12)11-32-19-10-17(22(23,24)25)28-29(19)2/h3-10H,11H2,1-2H3,(H,30,31).
What are the key properties of 4-[6-[4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
4-[6-[4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid has a molecular weight of 474.46 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 162757050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).