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

C21H19F2N9O6S — CID 19530115

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

6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)-3-[[2-(5-methyl-3,4-dinitropyrazol-1-yl)acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19530115) has the molecular formula C21H19F2N9O6S and a molecular weight of 563.50 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)-3-[[2-(5-methyl-3,4-dinitropyrazol-1-yl)acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)-3-[[2-(5-methyl-3,4-dinitropyrazol-1-yl)acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19530115
• Molecular Formula: C21H19F2N9O6S
• Molecular Weight: 563.50 g/mol
• Exact Mass: 563.11
• IUPAC Name: 6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)-3-[[2-(5-methyl-3,4-dinitropyrazol-1-yl)acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCn1cc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)Cn4nc([N+](=O)[O-])c([N+](=O)[O-])c4C)c23)c(C)n1
• InChI: InChI=1S/C21H19F2N9O6S/c1-4-29-6-11(8(2)27-29)10-5-12(18(22)23)25-21-14(10)15(17(39-21)19(24)34)26-13(33)7-30-9(3)16(31(35)36)20(28-30)32(37)38/h5-6,18H,4,7H2,1-3H3,(H2,24,34)(H,26,33)
• InChIKey: WNQVOSYREIFYQZ-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 207.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.50
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-3,4-dinitropyrazol-1-yl)acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)-3-[[2-(5-methyl-3,4-dinitropyrazol-1-yl)acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide (CID 19530115) is 6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)-3-[[2-(5-methyl-3,4-dinitropyrazol-1-yl)acetyl]amino]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-3,4-dinitropyrazol-1-yl)acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)-3-[[2-(5-methyl-3,4-dinitropyrazol-1-yl)acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide is CCn1cc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)Cn4nc([N+](=O)[O-])c([N+](=O)[O-])c4C)c23)c(C)n1.

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

The InChIKey is WNQVOSYREIFYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N9O6S/c1-4-29-6-11(8(2)27-29)10-5-12(18(22)23)25-21-14(10)15(17(39-21)19(24)34)26-13(33)7-30-9(3)16(31(35)36)20(28-30)32(37)38/h5-6,18H,4,7H2,1-3H3,(H2,24,34)(H,26,33).

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

6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)-3-[[2-(5-methyl-3,4-dinitropyrazol-1-yl)acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 563.50 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 12 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-3,4-dinitropyrazol-1-yl)acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19530115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).