2-[[4-(4-aminophenyl)-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid

C19H15F3N4O2S — CID 156849600

About 2-[[4-(4-aminophenyl)-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid

2-[[4-(4-aminophenyl)-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 156849600) has the molecular formula C19H15F3N4O2S and a molecular weight of 420.42 g/mol. Its IUPAC name is 2-[[4-(4-aminophenyl)-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-(4-aminophenyl)-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
• PubChem CID: 156849600
• Molecular Formula: C19H15F3N4O2S
• Molecular Weight: 420.42 g/mol
• Exact Mass: 420.09
• IUPAC Name: 2-[[4-(4-aminophenyl)-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
• SMILES: Nc1ccc(-c2nc(Nc3ncc(C(F)(F)F)cc3C(=O)O)sc2C2CC2)cc1
• InChI: InChI=1S/C19H15F3N4O2S/c20-19(21,22)11-7-13(17(27)28)16(24-8-11)26-18-25-14(15(29-18)10-1-2-10)9-3-5-12(23)6-4-9/h3-8,10H,1-2,23H2,(H,27,28)(H,24,25,26)
• InChIKey: MWAQEQIPUUGRFZ-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 101.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.42
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-aminophenyl)-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?

The IUPAC name of 2-[[4-(4-aminophenyl)-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (CID 156849600) is 2-[[4-(4-aminophenyl)-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.

What is the SMILES notation for 2-[[4-(4-aminophenyl)-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?

The canonical SMILES for 2-[[4-(4-aminophenyl)-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is Nc1ccc(-c2nc(Nc3ncc(C(F)(F)F)cc3C(=O)O)sc2C2CC2)cc1.

What is the InChIKey of 2-[[4-(4-aminophenyl)-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?

The InChIKey is MWAQEQIPUUGRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O2S/c20-19(21,22)11-7-13(17(27)28)16(24-8-11)26-18-25-14(15(29-18)10-1-2-10)9-3-5-12(23)6-4-9/h3-8,10H,1-2,23H2,(H,27,28)(H,24,25,26).

What are the key properties of 2-[[4-(4-aminophenyl)-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?

2-[[4-(4-aminophenyl)-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 420.42 g/mol, XLogP of 5.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-aminophenyl)-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 156849600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).