5-[(E)-3-amino-1-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-3-oxoprop-1-en-2-yl]pyridine-3-carboxylic acid

C20H15F3N6O3 — CID 168984335

About 5-[(E)-3-amino-1-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-3-oxoprop-1-en-2-yl]pyridine-3-carboxylic acid

5-[(E)-3-amino-1-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-3-oxoprop-1-en-2-yl]pyridine-3-carboxylic acid (PubChem CID 168984335) has the molecular formula C20H15F3N6O3 and a molecular weight of 444.37 g/mol. Its IUPAC name is 5-[(E)-3-amino-1-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-3-oxoprop-1-en-2-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(E)-3-amino-1-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-3-oxoprop-1-en-2-yl]pyridine-3-carboxylic acid
• PubChem CID: 168984335
• Molecular Formula: C20H15F3N6O3
• Molecular Weight: 444.37 g/mol
• Exact Mass: 444.12
• IUPAC Name: 5-[(E)-3-amino-1-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-3-oxoprop-1-en-2-yl]pyridine-3-carboxylic acid
• SMILES: NC(=O)/C(=C/n1cnc(-c2cc(C3CC3)nc(C(F)(F)F)c2)n1)c1cncc(C(=O)O)c1
• InChI: InChI=1S/C20H15F3N6O3/c21-20(22,23)16-5-11(4-15(27-16)10-1-2-10)18-26-9-29(28-18)8-14(17(24)30)12-3-13(19(31)32)7-25-6-12/h3-10H,1-2H2,(H2,24,30)(H,31,32)/b14-8+
• InChIKey: XALISYOWUAKFNY-RIYZIHGNSA-N
• XLogP: 2.81
• TPSA: 136.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.37
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-amino-1-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-3-oxoprop-1-en-2-yl]pyridine-3-carboxylic acid?

The IUPAC name of 5-[(E)-3-amino-1-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-3-oxoprop-1-en-2-yl]pyridine-3-carboxylic acid (CID 168984335) is 5-[(E)-3-amino-1-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-3-oxoprop-1-en-2-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[(E)-3-amino-1-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-3-oxoprop-1-en-2-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 5-[(E)-3-amino-1-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-3-oxoprop-1-en-2-yl]pyridine-3-carboxylic acid is NC(=O)/C(=C/n1cnc(-c2cc(C3CC3)nc(C(F)(F)F)c2)n1)c1cncc(C(=O)O)c1.

What is the InChIKey of 5-[(E)-3-amino-1-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-3-oxoprop-1-en-2-yl]pyridine-3-carboxylic acid?

The InChIKey is XALISYOWUAKFNY-RIYZIHGNSA-N. The full InChI is InChI=1S/C20H15F3N6O3/c21-20(22,23)16-5-11(4-15(27-16)10-1-2-10)18-26-9-29(28-18)8-14(17(24)30)12-3-13(19(31)32)7-25-6-12/h3-10H,1-2H2,(H2,24,30)(H,31,32)/b14-8+.

What are the key properties of 5-[(E)-3-amino-1-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-3-oxoprop-1-en-2-yl]pyridine-3-carboxylic acid?

5-[(E)-3-amino-1-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-3-oxoprop-1-en-2-yl]pyridine-3-carboxylic acid has a molecular weight of 444.37 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-3-amino-1-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-3-oxoprop-1-en-2-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 168984335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).