1-[(5-fluoropyrimidin-2-yl)-([1,2,4]triazolo[4,3-a]quinoline-4-carbonyl)amino]-[1,2,4]triazolo[4,3-a]quinoline-4-carboxylic acid

C26H14FN9O3 — CID 174241546

IUPAC1-[(5-fluoropyrimidin-2-yl)-([1,2,4]triazolo[4,3-a]quinoline-4-carbonyl)amino]-[1,2,4]triazolo[4,3-a]quinoline-4-carboxylic acid
SMILESO=C(O)c1cc2ccccc2n2c(N(C(=O)c3cc4ccccc4n4cnnc34)c3ncc(F)cn3)nnc12
InChIInChI=1S/C26H14FN9O3/c27-16-11-28-25(29-12-16)36(23(37)17-9-14-5-1-3-7-19(14)34-13-30-31-21(17)34)26-33-32-22-18(24(38)39)10-15-6-2-4-8-20(15)35(22)26/h1-13H,(H,38,39)
InChIKeyJSWNHTMLKGLYIZ-UHFFFAOYSA-N
MW519.46 g/mol
LogP3.68
Rot. Bonds4

About 1-[(5-fluoropyrimidin-2-yl)-([1,2,4]triazolo[4,3-a]quinoline-4-carbonyl)amino]-[1,2,4]triazolo[4,3-a]quinoline-4-carboxylic acid

1-[(5-fluoropyrimidin-2-yl)-([1,2,4]triazolo[4,3-a]quinoline-4-carbonyl)amino]-[1,2,4]triazolo[4,3-a]quinoline-4-carboxylic acid (PubChem CID 174241546) has the molecular formula C26H14FN9O3 and a molecular weight of 519.46 g/mol. Its IUPAC name is 1-[(5-fluoropyrimidin-2-yl)-([1,2,4]triazolo[4,3-a]quinoline-4-carbonyl)amino]-[1,2,4]triazolo[4,3-a]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-fluoropyrimidin-2-yl)-([1,2,4]triazolo[4,3-a]quinoline-4-carbonyl)amino]-[1,2,4]triazolo[4,3-a]quinoline-4-carboxylic acid
PubChem CID174241546
Molecular FormulaC26H14FN9O3
Molecular Weight519.46 g/mol
Exact Mass519.12
IUPAC Name1-[(5-fluoropyrimidin-2-yl)-([1,2,4]triazolo[4,3-a]quinoline-4-carbonyl)amino]-[1,2,4]triazolo[4,3-a]quinoline-4-carboxylic acid
SMILESO=C(O)c1cc2ccccc2n2c(N(C(=O)c3cc4ccccc4n4cnnc34)c3ncc(F)cn3)nnc12
InChIInChI=1S/C26H14FN9O3/c27-16-11-28-25(29-12-16)36(23(37)17-9-14-5-1-3-7-19(14)34-13-30-31-21(17)34)26-33-32-22-18(24(38)39)10-15-6-2-4-8-20(15)35(22)26/h1-13H,(H,38,39)
InChIKeyJSWNHTMLKGLYIZ-UHFFFAOYSA-N
XLogP3.68
TPSA143.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[(5-fluoropyrimidin-2-yl)-([1,2,4]triazolo[4,3-a]quinoline-4-carbonyl)amino]-[1,2,4]triazolo[4,3-a]quinoline-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoropyrimidin-2-yl)-([1,2,4]triazolo[4,3-a]quinoline-4-carbonyl)amino]-[1,2,4]triazolo[4,3-a]quinoline-4-carboxylic acid?
The IUPAC name of 1-[(5-fluoropyrimidin-2-yl)-([1,2,4]triazolo[4,3-a]quinoline-4-carbonyl)amino]-[1,2,4]triazolo[4,3-a]quinoline-4-carboxylic acid (CID 174241546) is 1-[(5-fluoropyrimidin-2-yl)-([1,2,4]triazolo[4,3-a]quinoline-4-carbonyl)amino]-[1,2,4]triazolo[4,3-a]quinoline-4-carboxylic acid.
What is the SMILES notation for 1-[(5-fluoropyrimidin-2-yl)-([1,2,4]triazolo[4,3-a]quinoline-4-carbonyl)amino]-[1,2,4]triazolo[4,3-a]quinoline-4-carboxylic acid?
The canonical SMILES for 1-[(5-fluoropyrimidin-2-yl)-([1,2,4]triazolo[4,3-a]quinoline-4-carbonyl)amino]-[1,2,4]triazolo[4,3-a]quinoline-4-carboxylic acid is O=C(O)c1cc2ccccc2n2c(N(C(=O)c3cc4ccccc4n4cnnc34)c3ncc(F)cn3)nnc12.
What is the InChIKey of 1-[(5-fluoropyrimidin-2-yl)-([1,2,4]triazolo[4,3-a]quinoline-4-carbonyl)amino]-[1,2,4]triazolo[4,3-a]quinoline-4-carboxylic acid?
The InChIKey is JSWNHTMLKGLYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14FN9O3/c27-16-11-28-25(29-12-16)36(23(37)17-9-14-5-1-3-7-19(14)34-13-30-31-21(17)34)26-33-32-22-18(24(38)39)10-15-6-2-4-8-20(15)35(22)26/h1-13H,(H,38,39).
What are the key properties of 1-[(5-fluoropyrimidin-2-yl)-([1,2,4]triazolo[4,3-a]quinoline-4-carbonyl)amino]-[1,2,4]triazolo[4,3-a]quinoline-4-carboxylic acid?
1-[(5-fluoropyrimidin-2-yl)-([1,2,4]triazolo[4,3-a]quinoline-4-carbonyl)amino]-[1,2,4]triazolo[4,3-a]quinoline-4-carboxylic acid has a molecular weight of 519.46 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoropyrimidin-2-yl)-([1,2,4]triazolo[4,3-a]quinoline-4-carbonyl)amino]-[1,2,4]triazolo[4,3-a]quinoline-4-carboxylic acid is sourced from PubChem (CID 174241546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).