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

C21H20F2N8O4S — CID 19566039

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

6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-(3-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19566039) has the molecular formula C21H20F2N8O4S and a molecular weight of 518.51 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-(3-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-(3-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19566039
• Molecular Formula: C21H20F2N8O4S
• Molecular Weight: 518.51 g/mol
• Exact Mass: 518.13
• IUPAC Name: 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-(3-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCn1ncc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)CCn4ccc([N+](=O)[O-])n4)c23)c1C
• InChI: InChI=1S/C21H20F2N8O4S/c1-3-30-10(2)12(9-25-30)11-8-13(19(22)23)26-21-16(11)17(18(36-21)20(24)33)27-15(32)5-7-29-6-4-14(28-29)31(34)35/h4,6,8-9,19H,3,5,7H2,1-2H3,(H2,24,33)(H,27,32)
• InChIKey: BFHDVWRWCFPZCM-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 163.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.51
LogP ≤ 5	3.66
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-5-methylpyrazol-4-yl)-3-[3-(3-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-(3-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide (CID 19566039) is 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-(3-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-(3-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide is CCn1ncc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)CCn4ccc([N+](=O)[O-])n4)c23)c1C.

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

The InChIKey is BFHDVWRWCFPZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N8O4S/c1-3-30-10(2)12(9-25-30)11-8-13(19(22)23)26-21-16(11)17(18(36-21)20(24)33)27-15(32)5-7-29-6-4-14(28-29)31(34)35/h4,6,8-9,19H,3,5,7H2,1-2H3,(H2,24,33)(H,27,32).

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

6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-(3-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 518.51 g/mol, XLogP of 3.66, 9 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-5-methylpyrazol-4-yl)-3-[3-(3-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19566039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).