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

C20H17F3N8O4S — CID 19522373

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

4-(1,5-dimethylpyrazol-4-yl)-3-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19522373) has the molecular formula C20H17F3N8O4S and a molecular weight of 522.47 g/mol. Its IUPAC name is 4-(1,5-dimethylpyrazol-4-yl)-3-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(1,5-dimethylpyrazol-4-yl)-3-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19522373
• Molecular Formula: C20H17F3N8O4S
• Molecular Weight: 522.47 g/mol
• Exact Mass: 522.10
• IUPAC Name: 4-(1,5-dimethylpyrazol-4-yl)-3-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1nn(CC(=O)Nc2c(C(N)=O)sc3nc(C(F)(F)F)cc(-c4cnn(C)c4C)c23)cc1[N+](=O)[O-]
• InChI: InChI=1S/C20H17F3N8O4S/c1-8-12(31(34)35)6-30(28-8)7-14(32)27-16-15-10(11-5-25-29(3)9(11)2)4-13(20(21,22)23)26-19(15)36-17(16)18(24)33/h4-6H,7H2,1-3H3,(H2,24,33)(H,27,32)
• InChIKey: KEYXVDNODCAURM-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 163.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.47
LogP ≤ 5	3.17
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-(1,5-dimethylpyrazol-4-yl)-3-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 4-(1,5-dimethylpyrazol-4-yl)-3-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19522373) is 4-(1,5-dimethylpyrazol-4-yl)-3-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 4-(1,5-dimethylpyrazol-4-yl)-3-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Cc1nn(CC(=O)Nc2c(C(N)=O)sc3nc(C(F)(F)F)cc(-c4cnn(C)c4C)c23)cc1[N+](=O)[O-].

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

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

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

4-(1,5-dimethylpyrazol-4-yl)-3-[[2-(3-methyl-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 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,5-dimethylpyrazol-4-yl)-3-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19522373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).