6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide

C21H17F5N8O4S — CID 19524429

About 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide

6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19524429) has the molecular formula C21H17F5N8O4S and a molecular weight of 572.48 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19524429
• Molecular Formula: C21H17F5N8O4S
• Molecular Weight: 572.48 g/mol
• Exact Mass: 572.10
• IUPAC Name: 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1nn(C)cc1-c1cc(C(F)F)nc2sc(C(N)=O)c(NC(=O)Cn3nc(C(F)(F)F)c([N+](=O)[O-])c3C)c12
• InChI: InChI=1S/C21H17F5N8O4S/c1-7-10(5-32(3)30-7)9-4-11(18(22)23)28-20-13(9)14(16(39-20)19(27)36)29-12(35)6-33-8(2)15(34(37)38)17(31-33)21(24,25)26/h4-5,18H,6H2,1-3H3,(H2,27,36)(H,29,35)
• InChIKey: GMSDFFCRYMMVMU-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 163.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.48
LogP ≤ 5	4.11
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-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide (CID 19524429) is 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide is Cc1nn(C)cc1-c1cc(C(F)F)nc2sc(C(N)=O)c(NC(=O)Cn3nc(C(F)(F)F)c([N+](=O)[O-])c3C)c12.

What is the InChIKey of 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is GMSDFFCRYMMVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5N8O4S/c1-7-10(5-32(3)30-7)9-4-11(18(22)23)28-20-13(9)14(16(39-20)19(27)36)29-12(35)6-33-8(2)15(34(37)38)17(31-33)21(24,25)26/h4-5,18H,6H2,1-3H3,(H2,27,36)(H,29,35).

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

6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 572.48 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19524429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).