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

C22H22F2N8O4S — CID 19568396

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

6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19568396) has the molecular formula C22H22F2N8O4S and a molecular weight of 532.53 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19568396
• Molecular Formula: C22H22F2N8O4S
• Molecular Weight: 532.53 g/mol
• Exact Mass: 532.15
• IUPAC Name: 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1nn(C)cc1-c1cc(C(F)F)nc2sc(C(N)=O)c(NC(=O)C(C)Cn3nc([N+](=O)[O-])cc3C)c12
• InChI: InChI=1S/C22H22F2N8O4S/c1-9(7-31-10(2)5-15(29-31)32(35)36)21(34)27-17-16-12(13-8-30(4)28-11(13)3)6-14(19(23)24)26-22(16)37-18(17)20(25)33/h5-6,8-9,19H,7H2,1-4H3,(H2,25,33)(H,27,34)
• InChIKey: PJHBDOUKIIYTOA-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 163.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.53
LogP ≤ 5	3.73
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-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]thieno[2,3-b]pyridine-2-carboxamide (CID 19568396) is 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]thieno[2,3-b]pyridine-2-carboxamide is Cc1nn(C)cc1-c1cc(C(F)F)nc2sc(C(N)=O)c(NC(=O)C(C)Cn3nc([N+](=O)[O-])cc3C)c12.

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

The InChIKey is PJHBDOUKIIYTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N8O4S/c1-9(7-31-10(2)5-15(29-31)32(35)36)21(34)27-17-16-12(13-8-30(4)28-11(13)3)6-14(19(23)24)26-22(16)37-18(17)20(25)33/h5-6,8-9,19H,7H2,1-4H3,(H2,25,33)(H,27,34).

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

6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 532.53 g/mol, XLogP of 3.73, 8 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-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19568396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).