4-(1-ethyl-3-methylpyrazol-4-yl)-3-[[2-(3-methyl-5-nitropyrazol-1-yl)acetyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C21H19F3N8O4S — CID 19530712

About 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[[2-(3-methyl-5-nitropyrazol-1-yl)acetyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

4-(1-ethyl-3-methylpyrazol-4-yl)-3-[[2-(3-methyl-5-nitropyrazol-1-yl)acetyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19530712) has the molecular formula C21H19F3N8O4S and a molecular weight of 536.50 g/mol. Its IUPAC name is 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[[2-(3-methyl-5-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-(3-methyl-5-nitropyrazol-1-yl)acetyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19530712
• Molecular Formula: C21H19F3N8O4S
• Molecular Weight: 536.50 g/mol
• Exact Mass: 536.12
• IUPAC Name: 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[[2-(3-methyl-5-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)Cn4nc(C)cc4[N+](=O)[O-])c23)c(C)n1
• InChI: InChI=1S/C21H19F3N8O4S/c1-4-30-7-12(10(3)29-30)11-6-13(21(22,23)24)26-20-16(11)17(18(37-20)19(25)34)27-14(33)8-31-15(32(35)36)5-9(2)28-31/h5-7H,4,8H2,1-3H3,(H2,25,34)(H,27,33)
• InChIKey: PYDMRRQHYJVEEP-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 163.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.50
LogP ≤ 5	3.66
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-(3-methyl-5-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-(3-methyl-5-nitropyrazol-1-yl)acetyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19530712) is 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[[2-(3-methyl-5-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-(3-methyl-5-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-(3-methyl-5-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)Cn4nc(C)cc4[N+](=O)[O-])c23)c(C)n1.

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

The InChIKey is PYDMRRQHYJVEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N8O4S/c1-4-30-7-12(10(3)29-30)11-6-13(21(22,23)24)26-20-16(11)17(18(37-20)19(25)34)27-14(33)8-31-15(32(35)36)5-9(2)28-31/h5-7H,4,8H2,1-3H3,(H2,25,34)(H,27,33).

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

4-(1-ethyl-3-methylpyrazol-4-yl)-3-[[2-(3-methyl-5-nitropyrazol-1-yl)acetyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 536.50 g/mol, XLogP of 3.66, 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-(3-methyl-5-nitropyrazol-1-yl)acetyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19530712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).