3-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C23H19F3N6O4S — CID 19538916

About 3-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19538916) has the molecular formula C23H19F3N6O4S and a molecular weight of 532.50 g/mol. Its IUPAC name is 3-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19538916
• Molecular Formula: C23H19F3N6O4S
• Molecular Weight: 532.50 g/mol
• Exact Mass: 532.11
• IUPAC Name: 3-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1ccc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)C(C)n4nc([N+](=O)[O-])cc4C)c23)cc1
• InChI: InChI=1S/C23H19F3N6O4S/c1-10-4-6-13(7-5-10)14-9-15(23(24,25)26)28-22-17(14)18(19(37-22)20(27)33)29-21(34)12(3)31-11(2)8-16(30-31)32(35)36/h4-9,12H,1-3H3,(H2,27,33)(H,29,34)
• InChIKey: KVGLAQNXUJIABC-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 146.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.50
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19538916) is 3-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Cc1ccc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)C(C)n4nc([N+](=O)[O-])cc4C)c23)cc1.

What is the InChIKey of 3-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is KVGLAQNXUJIABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O4S/c1-10-4-6-13(7-5-10)14-9-15(23(24,25)26)28-22-17(14)18(19(37-22)20(27)33)29-21(34)12(3)31-11(2)8-16(30-31)32(35)36/h4-9,12H,1-3H3,(H2,27,33)(H,29,34).

What are the key properties of 3-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

3-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 532.50 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19538916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).