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

C20H16F2N6O5S — CID 19539286

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

6-(difluoromethyl)-4-(furan-2-yl)-3-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19539286) has the molecular formula C20H16F2N6O5S and a molecular weight of 490.45 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-(furan-2-yl)-3-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-4-(furan-2-yl)-3-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19539286
• Molecular Formula: C20H16F2N6O5S
• Molecular Weight: 490.45 g/mol
• Exact Mass: 490.09
• IUPAC Name: 6-(difluoromethyl)-4-(furan-2-yl)-3-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1c([N+](=O)[O-])cnn1C(C)C(=O)Nc1c(C(N)=O)sc2nc(C(F)F)cc(-c3ccco3)c12
• InChI: InChI=1S/C20H16F2N6O5S/c1-8-12(28(31)32)7-24-27(8)9(2)19(30)26-15-14-10(13-4-3-5-33-13)6-11(17(21)22)25-20(14)34-16(15)18(23)29/h3-7,9,17H,1-2H3,(H2,23,29)(H,26,30)
• InChIKey: KZSRQFGMGAOQMI-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 159.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.45
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(furan-2-yl)-3-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 6-(difluoromethyl)-4-(furan-2-yl)-3-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide (CID 19539286) is 6-(difluoromethyl)-4-(furan-2-yl)-3-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 6-(difluoromethyl)-4-(furan-2-yl)-3-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide is Cc1c([N+](=O)[O-])cnn1C(C)C(=O)Nc1c(C(N)=O)sc2nc(C(F)F)cc(-c3ccco3)c12.

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

The InChIKey is KZSRQFGMGAOQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N6O5S/c1-8-12(28(31)32)7-24-27(8)9(2)19(30)26-15-14-10(13-4-3-5-33-13)6-11(17(21)22)25-20(14)34-16(15)18(23)29/h3-7,9,17H,1-2H3,(H2,23,29)(H,26,30).

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

6-(difluoromethyl)-4-(furan-2-yl)-3-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 490.45 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-4-(furan-2-yl)-3-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19539286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).