2-[2-[[4-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C21H17F3N6O4S — CID 168621965

About 2-[2-[[4-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[2-[[4-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168621965) has the molecular formula C21H17F3N6O4S and a molecular weight of 506.47 g/mol. Its IUPAC name is 2-[2-[[4-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[4-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
• PubChem CID: 168621965
• Molecular Formula: C21H17F3N6O4S
• Molecular Weight: 506.47 g/mol
• Exact Mass: 506.10
• IUPAC Name: 2-[2-[[4-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
• SMILES: Cc1nn(C)c2nc(Oc3ccc(C=NN=C4NC(=O)C(CC(=O)O)S4)cc3)cc(C(F)(F)F)c12
• InChI: InChI=1S/C21H17F3N6O4S/c1-10-17-13(21(22,23)24)7-15(26-18(17)30(2)29-10)34-12-5-3-11(4-6-12)9-25-28-20-27-19(33)14(35-20)8-16(31)32/h3-7,9,14H,8H2,1-2H3,(H,31,32)(H,27,28,33)
• InChIKey: DXSVDHJKCJNSMH-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 131.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.47
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

The IUPAC name of 2-[2-[[4-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168621965) is 2-[2-[[4-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

What is the SMILES notation for 2-[2-[[4-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

The canonical SMILES for 2-[2-[[4-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is Cc1nn(C)c2nc(Oc3ccc(C=NN=C4NC(=O)C(CC(=O)O)S4)cc3)cc(C(F)(F)F)c12.

What is the InChIKey of 2-[2-[[4-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

The InChIKey is DXSVDHJKCJNSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O4S/c1-10-17-13(21(22,23)24)7-15(26-18(17)30(2)29-10)34-12-5-3-11(4-6-12)9-25-28-20-27-19(33)14(35-20)8-16(31)32/h3-7,9,14H,8H2,1-2H3,(H,31,32)(H,27,28,33).

What are the key properties of 2-[2-[[4-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

2-[2-[[4-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 506.47 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168621965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).