1-[[4-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

C23H16F6N4O5S — CID 87446342

About 1-[[4-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

1-[[4-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 87446342) has the molecular formula C23H16F6N4O5S and a molecular weight of 574.46 g/mol. Its IUPAC name is 1-[[4-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[[4-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 87446342
• Molecular Formula: C23H16F6N4O5S
• Molecular Weight: 574.46 g/mol
• Exact Mass: 574.07
• IUPAC Name: 1-[[4-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(O)c1cnn(Cc2nc(-c3cc(OCc4ccccn4)cc(C(F)(F)F)c3)cs2)c1
• InChI: InChI=1S/C21H15F3N4O3S.C2HF3O2/c22-21(23,24)15-5-13(6-17(7-15)31-11-16-3-1-2-4-25-16)18-12-32-19(27-18)10-28-9-14(8-26-28)20(29)30;3-2(4,5)1(6)7/h1-9,12H,10-11H2,(H,29,30);(H,6,7)
• InChIKey: JBZAIPDYNOIMRM-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 127.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.46
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[[4-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 87446342) is 1-[[4-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[[4-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[[4-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1cnn(Cc2nc(-c3cc(OCc4ccccn4)cc(C(F)(F)F)c3)cs2)c1.

What is the InChIKey of 1-[[4-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is JBZAIPDYNOIMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O3S.C2HF3O2/c22-21(23,24)15-5-13(6-17(7-15)31-11-16-3-1-2-4-25-16)18-12-32-19(27-18)10-28-9-14(8-26-28)20(29)30;3-2(4,5)1(6)7/h1-9,12H,10-11H2,(H,29,30);(H,6,7).

What are the key properties of 1-[[4-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?

1-[[4-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 574.46 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87446342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).