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

C20H18F2N8O4S — CID 19522366

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

6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19522366) has the molecular formula C20H18F2N8O4S and a molecular weight of 504.48 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19522366
• Molecular Formula: C20H18F2N8O4S
• Molecular Weight: 504.48 g/mol
• Exact Mass: 504.11
• IUPAC Name: 6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1nn(CC(=O)Nc2c(C(N)=O)sc3nc(C(F)F)cc(-c4cnn(C)c4C)c23)cc1[N+](=O)[O-]
• InChI: InChI=1S/C20H18F2N8O4S/c1-8-13(30(33)34)6-29(27-8)7-14(31)26-16-15-10(11-5-24-28(3)9(11)2)4-12(18(21)22)25-20(15)35-17(16)19(23)32/h4-6,18H,7H2,1-3H3,(H2,23,32)(H,26,31)
• InChIKey: QRCBXDNPSATZJE-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 163.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.48
LogP ≤ 5	3.09
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 6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide (CID 19522366) is 6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide.

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

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

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

The InChIKey is QRCBXDNPSATZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N8O4S/c1-8-13(30(33)34)6-29(27-8)7-14(31)26-16-15-10(11-5-24-28(3)9(11)2)4-12(18(21)22)25-20(15)35-17(16)19(23)32/h4-6,18H,7H2,1-3H3,(H2,23,32)(H,26,31).

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

6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 504.48 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19522366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).