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

C22H15F3N4O3S — CID 166984039

IUPAC4-[6-[4-methyl-2-[[6-(trifluoromethyl)pyridazin-3-yl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
SMILESCc1nc(COc2ccc(C(F)(F)F)nn2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C22H15F3N4O3S/c1-12-20(16-4-2-3-15(27-16)13-5-7-14(8-6-13)21(30)31)33-19(26-12)11-32-18-10-9-17(28-29-18)22(23,24)25/h2-10H,11H2,1H3,(H,30,31)
InChIKeyDQOJKDRSRYKSOX-UHFFFAOYSA-N
MW472.45 g/mol
LogP5.27
Rot. Bonds6

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

4-[6-[4-methyl-2-[[6-(trifluoromethyl)pyridazin-3-yl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (PubChem CID 166984039) has the molecular formula C22H15F3N4O3S and a molecular weight of 472.45 g/mol. Its IUPAC name is 4-[6-[4-methyl-2-[[6-(trifluoromethyl)pyridazin-3-yl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[6-[4-methyl-2-[[6-(trifluoromethyl)pyridazin-3-yl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
PubChem CID166984039
Molecular FormulaC22H15F3N4O3S
Molecular Weight472.45 g/mol
Exact Mass472.08
IUPAC Name4-[6-[4-methyl-2-[[6-(trifluoromethyl)pyridazin-3-yl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
SMILESCc1nc(COc2ccc(C(F)(F)F)nn2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C22H15F3N4O3S/c1-12-20(16-4-2-3-15(27-16)13-5-7-14(8-6-13)21(30)31)33-19(26-12)11-32-18-10-9-17(28-29-18)22(23,24)25/h2-10H,11H2,1H3,(H,30,31)
InChIKeyDQOJKDRSRYKSOX-UHFFFAOYSA-N
XLogP5.27
TPSA98.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.45
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

US20230348450, Example 22
CID 162757260
US20230348450, Example 65
CID 162757050
US20230348450, Example 29
CID 162757192
US20230348450, Example 56
CID 162757332
US20230348450, Example 61
CID 162757355
US20230348450, Example 72
CID 162757124
2-Fluoro-4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]benzoic acid
CID 162757319
4-[6-[2-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienoxy]methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
CID 162757379
US20230348450, Example 57
CID 162757393
US20230348450, Example 58
CID 162757416
6-[[4-[4-[(4-Heptylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]methoxy]pyridine-2-carboxylic acid
CID 69761704

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-methyl-2-[[6-(trifluoromethyl)pyridazin-3-yl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[6-[4-methyl-2-[[6-(trifluoromethyl)pyridazin-3-yl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (CID 166984039) is 4-[6-[4-methyl-2-[[6-(trifluoromethyl)pyridazin-3-yl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[6-[4-methyl-2-[[6-(trifluoromethyl)pyridazin-3-yl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[6-[4-methyl-2-[[6-(trifluoromethyl)pyridazin-3-yl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid is Cc1nc(COc2ccc(C(F)(F)F)nn2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[6-[4-methyl-2-[[6-(trifluoromethyl)pyridazin-3-yl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The InChIKey is DQOJKDRSRYKSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O3S/c1-12-20(16-4-2-3-15(27-16)13-5-7-14(8-6-13)21(30)31)33-19(26-12)11-32-18-10-9-17(28-29-18)22(23,24)25/h2-10H,11H2,1H3,(H,30,31).
What are the key properties of 4-[6-[4-methyl-2-[[6-(trifluoromethyl)pyridazin-3-yl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
4-[6-[4-methyl-2-[[6-(trifluoromethyl)pyridazin-3-yl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid has a molecular weight of 472.45 g/mol, XLogP of 5.27, 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-[[6-(trifluoromethyl)pyridazin-3-yl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 166984039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).