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

C22H21F3N8O4S — CID 19540012

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

4-(1-ethyl-3-methylpyrazol-4-yl)-3-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19540012) has the molecular formula C22H21F3N8O4S and a molecular weight of 550.52 g/mol. Its IUPAC name is 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19540012
• Molecular Formula: C22H21F3N8O4S
• Molecular Weight: 550.52 g/mol
• Exact Mass: 550.14
• IUPAC Name: 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCn1cc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)CCn4cc([N+](=O)[O-])c(C)n4)c23)c(C)n1
• InChI: InChI=1S/C22H21F3N8O4S/c1-4-31-8-13(10(2)29-31)12-7-15(22(23,24)25)27-21-17(12)18(19(38-21)20(26)35)28-16(34)5-6-32-9-14(33(36)37)11(3)30-32/h7-9H,4-6H2,1-3H3,(H2,26,35)(H,28,34)
• InChIKey: GOGVNNGINHVMLE-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 163.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.52
LogP ≤ 5	4.05
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-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19540012) is 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is CCn1cc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)CCn4cc([N+](=O)[O-])c(C)n4)c23)c(C)n1.

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

The InChIKey is GOGVNNGINHVMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N8O4S/c1-4-31-8-13(10(2)29-31)12-7-15(22(23,24)25)27-21-17(12)18(19(38-21)20(26)35)28-16(34)5-6-32-9-14(33(36)37)11(3)30-32/h7-9H,4-6H2,1-3H3,(H2,26,35)(H,28,34).

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

4-(1-ethyl-3-methylpyrazol-4-yl)-3-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 550.52 g/mol, XLogP of 4.05, 8 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-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19540012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).