4-(1-ethyl-3-methylpyrazol-4-yl)-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C20H17F3N8O4S — CID 19516135

About 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

4-(1-ethyl-3-methylpyrazol-4-yl)-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19516135) has the molecular formula C20H17F3N8O4S and a molecular weight of 522.47 g/mol. Its IUPAC name is 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19516135
• Molecular Formula: C20H17F3N8O4S
• Molecular Weight: 522.47 g/mol
• Exact Mass: 522.10
• IUPAC Name: 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCn1cc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)Cn4cc([N+](=O)[O-])cn4)c23)c(C)n1
• InChI: InChI=1S/C20H17F3N8O4S/c1-3-29-7-12(9(2)28-29)11-4-13(20(21,22)23)26-19-15(11)16(17(36-19)18(24)33)27-14(32)8-30-6-10(5-25-30)31(34)35/h4-7H,3,8H2,1-2H3,(H2,24,33)(H,27,32)
• InChIKey: SZILYZWIASMOCE-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 163.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.47
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19516135) is 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is CCn1cc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)Cn4cc([N+](=O)[O-])cn4)c23)c(C)n1.

What is the InChIKey of 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is SZILYZWIASMOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N8O4S/c1-3-29-7-12(9(2)28-29)11-4-13(20(21,22)23)26-19-15(11)16(17(36-19)18(24)33)27-14(32)8-30-6-10(5-25-30)31(34)35/h4-7H,3,8H2,1-2H3,(H2,24,33)(H,27,32).

What are the key properties of 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

4-(1-ethyl-3-methylpyrazol-4-yl)-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 522.47 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19516135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).