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

C20H18F2N8O4S — CID 19478530

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

6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19478530) has the molecular formula C20H18F2N8O4S and a molecular weight of 504.48 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19478530
• Molecular Formula: C20H18F2N8O4S
• Molecular Weight: 504.48 g/mol
• Exact Mass: 504.11
• IUPAC Name: 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCn1ncc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4c([N+](=O)[O-])cnn4C)c23)c1C
• InChI: InChI=1S/C20H18F2N8O4S/c1-4-29-8(2)10(6-25-29)9-5-11(17(21)22)26-20-13(9)14(16(35-20)18(23)31)27-19(32)15-12(30(33)34)7-24-28(15)3/h5-7,17H,4H2,1-3H3,(H2,23,31)(H,27,32)
• InChIKey: VULUQHXWJFDRNL-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 163.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.48
LogP ≤ 5	3.42
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-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide (CID 19478530) is 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide is CCn1ncc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4c([N+](=O)[O-])cnn4C)c23)c1C.

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

The InChIKey is VULUQHXWJFDRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N8O4S/c1-4-29-8(2)10(6-25-29)9-5-11(17(21)22)26-20-13(9)14(16(35-20)18(23)31)27-19(32)15-12(30(33)34)7-24-28(15)3/h5-7,17H,4H2,1-3H3,(H2,23,31)(H,27,32).

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

6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 504.48 g/mol, XLogP of 3.42, 7 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-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19478530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).