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

C19H13BrF2N6O5S — CID 19529808

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

3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-6-(difluoromethyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19529808) has the molecular formula C19H13BrF2N6O5S and a molecular weight of 555.32 g/mol. Its IUPAC name is 3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-6-(difluoromethyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-6-(difluoromethyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19529808
• Molecular Formula: C19H13BrF2N6O5S
• Molecular Weight: 555.32 g/mol
• Exact Mass: 553.98
• IUPAC Name: 3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-6-(difluoromethyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1c(C(N)=O)sc2nc(C(F)F)cc(-c3ccco3)c12
• InChI: InChI=1S/C19H13BrF2N6O5S/c1-7-13(20)18(28(31)32)26-27(7)6-11(29)25-14-12-8(10-3-2-4-33-10)5-9(16(21)22)24-19(12)34-15(14)17(23)30/h2-5,16H,6H2,1H3,(H2,23,30)(H,25,29)
• InChIKey: QMZAUJBQNGEJBZ-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 159.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.32
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-6-(difluoromethyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-6-(difluoromethyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide (CID 19529808) is 3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-6-(difluoromethyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-6-(difluoromethyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide is Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1c(C(N)=O)sc2nc(C(F)F)cc(-c3ccco3)c12.

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

The InChIKey is QMZAUJBQNGEJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF2N6O5S/c1-7-13(20)18(28(31)32)26-27(7)6-11(29)25-14-12-8(10-3-2-4-33-10)5-9(16(21)22)24-19(12)34-15(14)17(23)30/h2-5,16H,6H2,1H3,(H2,23,30)(H,25,29).

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

3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-6-(difluoromethyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 555.32 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-6-(difluoromethyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19529808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).