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

C19H16F2N8O5S — CID 19511171

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

6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19511171) has the molecular formula C19H16F2N8O5S and a molecular weight of 506.45 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19511171
• Molecular Formula: C19H16F2N8O5S
• Molecular Weight: 506.45 g/mol
• Exact Mass: 506.09
• IUPAC Name: 6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide
• SMILES: COc1n[nH]c(C(=O)Nc2c(C(N)=O)sc3nc(C(F)F)cc(-c4cnn(C)c4C)c23)c1[N+](=O)[O-]
• InChI: InChI=1S/C19H16F2N8O5S/c1-6-8(5-23-28(6)2)7-4-9(15(20)21)24-19-10(7)11(14(35-19)16(22)30)25-17(31)12-13(29(32)33)18(34-3)27-26-12/h4-5,15H,1-3H3,(H2,22,30)(H,25,31)(H,26,27)
• InChIKey: WENPZGRYGCBRRQ-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 183.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.45
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
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-(1,5-dimethylpyrazol-4-yl)-3-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide (CID 19511171) is 6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide is COc1n[nH]c(C(=O)Nc2c(C(N)=O)sc3nc(C(F)F)cc(-c4cnn(C)c4C)c23)c1[N+](=O)[O-].

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

The InChIKey is WENPZGRYGCBRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N8O5S/c1-6-8(5-23-28(6)2)7-4-9(15(20)21)24-19-10(7)11(14(35-19)16(22)30)25-17(31)12-13(29(32)33)18(34-3)27-26-12/h4-5,15H,1-3H3,(H2,22,30)(H,25,31)(H,26,27).

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

6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 506.45 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19511171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).