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

C22H22F2N8O4S — CID 19538985

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

6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)-3-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19538985) has the molecular formula C22H22F2N8O4S and a molecular weight of 532.53 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)-3-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)-3-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19538985
• Molecular Formula: C22H22F2N8O4S
• Molecular Weight: 532.53 g/mol
• Exact Mass: 532.15
• IUPAC Name: 6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)-3-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCn1cc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)C(C)n4nc([N+](=O)[O-])cc4C)c23)c(C)n1
• InChI: InChI=1S/C22H22F2N8O4S/c1-5-30-8-13(10(3)28-30)12-7-14(19(23)24)26-22-16(12)17(18(37-22)20(25)33)27-21(34)11(4)31-9(2)6-15(29-31)32(35)36/h6-8,11,19H,5H2,1-4H3,(H2,25,33)(H,27,34)
• InChIKey: YAAMAAQGFJOOCG-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 163.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.53
LogP ≤ 5	4.14
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-ethyl-3-methylpyrazol-4-yl)-3-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)-3-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide (CID 19538985) is 6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)-3-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)-3-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide is CCn1cc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)C(C)n4nc([N+](=O)[O-])cc4C)c23)c(C)n1.

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

The InChIKey is YAAMAAQGFJOOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N8O4S/c1-5-30-8-13(10(3)28-30)12-7-14(19(23)24)26-22-16(12)17(18(37-22)20(25)33)27-21(34)11(4)31-9(2)6-15(29-31)32(35)36/h6-8,11,19H,5H2,1-4H3,(H2,25,33)(H,27,34).

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

6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)-3-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 532.53 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)-3-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19538985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).