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

C21H20F2N8O4S — CID 19539969

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

6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19539969) has the molecular formula C21H20F2N8O4S and a molecular weight of 518.51 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19539969
• Molecular Formula: C21H20F2N8O4S
• Molecular Weight: 518.51 g/mol
• Exact Mass: 518.13
• IUPAC Name: 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1nn(C)cc1-c1cc(C(F)F)nc2sc(C(N)=O)c(NC(=O)CCn3cc([N+](=O)[O-])c(C)n3)c12
• InChI: InChI=1S/C21H20F2N8O4S/c1-9-12(7-29(3)27-9)11-6-13(19(22)23)25-21-16(11)17(18(36-21)20(24)33)26-15(32)4-5-30-8-14(31(34)35)10(2)28-30/h6-8,19H,4-5H2,1-3H3,(H2,24,33)(H,26,32)
• InChIKey: CBPZFTPUAQTFJZ-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 163.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.51
LogP ≤ 5	3.48
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-(1,3-dimethylpyrazol-4-yl)-3-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide (CID 19539969) is 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide is Cc1nn(C)cc1-c1cc(C(F)F)nc2sc(C(N)=O)c(NC(=O)CCn3cc([N+](=O)[O-])c(C)n3)c12.

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

The InChIKey is CBPZFTPUAQTFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N8O4S/c1-9-12(7-29(3)27-9)11-6-13(19(22)23)25-21-16(11)17(18(36-21)20(24)33)26-15(32)4-5-30-8-14(31(34)35)10(2)28-30/h6-8,19H,4-5H2,1-3H3,(H2,24,33)(H,26,32).

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

6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 518.51 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19539969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).