5-[[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]benzenecarbothioyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

C23H16F3N5O3S — CID 90269524

About 5-[[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]benzenecarbothioyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

5-[[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]benzenecarbothioyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid (PubChem CID 90269524) has the molecular formula C23H16F3N5O3S and a molecular weight of 499.47 g/mol. Its IUPAC name is 5-[[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]benzenecarbothioyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]benzenecarbothioyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
• PubChem CID: 90269524
• Molecular Formula: C23H16F3N5O3S
• Molecular Weight: 499.47 g/mol
• Exact Mass: 499.09
• IUPAC Name: 5-[[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]benzenecarbothioyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
• SMILES: Cc1ccc(NC(=O)c2cncc(C(F)(F)F)c2)cc1C(=S)Nc1cnc2[nH]c(C(=O)O)cc2c1
• InChI: InChI=1S/C23H16F3N5O3S/c1-11-2-3-15(29-20(32)13-4-14(9-27-8-13)23(24,25)26)7-17(11)21(35)30-16-5-12-6-18(22(33)34)31-19(12)28-10-16/h2-10H,1H3,(H,28,31)(H,29,32)(H,30,35)(H,33,34)
• InChIKey: WKGMEXXHYRBJTO-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.47
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]benzenecarbothioyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?

The IUPAC name of 5-[[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]benzenecarbothioyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid (CID 90269524) is 5-[[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]benzenecarbothioyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid.

What is the SMILES notation for 5-[[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]benzenecarbothioyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?

The canonical SMILES for 5-[[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]benzenecarbothioyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid is Cc1ccc(NC(=O)c2cncc(C(F)(F)F)c2)cc1C(=S)Nc1cnc2[nH]c(C(=O)O)cc2c1.

What is the InChIKey of 5-[[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]benzenecarbothioyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?

The InChIKey is WKGMEXXHYRBJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O3S/c1-11-2-3-15(29-20(32)13-4-14(9-27-8-13)23(24,25)26)7-17(11)21(35)30-16-5-12-6-18(22(33)34)31-19(12)28-10-16/h2-10H,1H3,(H,28,31)(H,29,32)(H,30,35)(H,33,34).

What are the key properties of 5-[[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]benzenecarbothioyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?

5-[[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]benzenecarbothioyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 499.47 g/mol, XLogP of 5.02, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]benzenecarbothioyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 90269524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).