6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide

C21H17F2N11O4S — CID 19271615

About 6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide

6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19271615) has the molecular formula C21H17F2N11O4S and a molecular weight of 557.50 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19271615
• Molecular Formula: C21H17F2N11O4S
• Molecular Weight: 557.50 g/mol
• Exact Mass: 557.12
• IUPAC Name: 6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1c(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4ccn(Cn5cnc([N+](=O)[O-])n5)n4)c23)cnn1C
• InChI: InChI=1S/C21H17F2N11O4S/c1-9-11(6-26-31(9)2)10-5-13(17(22)23)27-20-14(10)15(16(39-20)18(24)35)28-19(36)12-3-4-32(29-12)8-33-7-25-21(30-33)34(37)38/h3-7,17H,8H2,1-2H3,(H2,24,35)(H,28,36)
• InChIKey: WYAYIAPAHYPWRW-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 194.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.50
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-(1,5-dimethylpyrazol-4-yl)-3-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide (CID 19271615) is 6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide is Cc1c(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4ccn(Cn5cnc([N+](=O)[O-])n5)n4)c23)cnn1C.

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

The InChIKey is WYAYIAPAHYPWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N11O4S/c1-9-11(6-26-31(9)2)10-5-13(17(22)23)27-20-14(10)15(16(39-20)18(24)35)28-19(36)12-3-4-32(29-12)8-33-7-25-21(30-33)34(37)38/h3-7,17H,8H2,1-2H3,(H2,24,35)(H,28,36).

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

6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 557.50 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19271615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).