3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C21H18FN7O2 — CID 175757658

About 3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 175757658) has the molecular formula C21H18FN7O2 and a molecular weight of 419.42 g/mol. Its IUPAC name is 3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
• PubChem CID: 175757658
• Molecular Formula: C21H18FN7O2
• Molecular Weight: 419.42 g/mol
• Exact Mass: 419.15
• IUPAC Name: 3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
• SMILES: O=C(O)C1C2C=CC(CC2)C1Nc1nc(-c2[nH]nc3ncc(F)cc23)nn2cccc12
• InChI: InChI=1S/C21H18FN7O2/c22-12-8-13-17(26-27-18(13)23-9-12)20-25-19(14-2-1-7-29(14)28-20)24-16-11-5-3-10(4-6-11)15(16)21(30)31/h1-3,5,7-11,15-16H,4,6H2,(H,30,31)(H,23,26,27)(H,24,25,28)
• InChIKey: RZUJVXNNGBIYPJ-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 121.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.42
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?

The IUPAC name of 3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 175757658) is 3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

What is the SMILES notation for 3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?

The canonical SMILES for 3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(CC2)C1Nc1nc(-c2[nH]nc3ncc(F)cc23)nn2cccc12.

What is the InChIKey of 3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?

The InChIKey is RZUJVXNNGBIYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN7O2/c22-12-8-13-17(26-27-18(13)23-9-12)20-25-19(14-2-1-7-29(14)28-20)24-16-11-5-3-10(4-6-11)15(16)21(30)31/h1-3,5,7-11,15-16H,4,6H2,(H,30,31)(H,23,26,27)(H,24,25,28).

What are the key properties of 3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?

3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 419.42 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 175757658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).