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

C22H14F2N6O6S — CID 19460966

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

6-(difluoromethyl)-4-(furan-2-yl)-3-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19460966) has the molecular formula C22H14F2N6O6S and a molecular weight of 528.45 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-(furan-2-yl)-3-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-4-(furan-2-yl)-3-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19460966
• Molecular Formula: C22H14F2N6O6S
• Molecular Weight: 528.45 g/mol
• Exact Mass: 528.07
• IUPAC Name: 6-(difluoromethyl)-4-(furan-2-yl)-3-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
• SMILES: NC(=O)c1sc2nc(C(F)F)cc(-c3ccco3)c2c1NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1
• InChI: InChI=1S/C22H14F2N6O6S/c23-19(24)13-6-12(14-2-1-5-35-14)16-17(18(20(25)31)37-22(16)27-13)28-21(32)15-4-3-11(36-15)9-29-8-10(7-26-29)30(33)34/h1-8,19H,9H2,(H2,25,31)(H,28,32)
• InChIKey: LPFNHYKWPORBGH-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 172.32 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	528.45
LogP ≤ 5	4.59
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-(furan-2-yl)-3-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 6-(difluoromethyl)-4-(furan-2-yl)-3-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide (CID 19460966) is 6-(difluoromethyl)-4-(furan-2-yl)-3-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 6-(difluoromethyl)-4-(furan-2-yl)-3-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide is NC(=O)c1sc2nc(C(F)F)cc(-c3ccco3)c2c1NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1.

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

The InChIKey is LPFNHYKWPORBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2N6O6S/c23-19(24)13-6-12(14-2-1-5-35-14)16-17(18(20(25)31)37-22(16)27-13)28-21(32)15-4-3-11(36-15)9-29-8-10(7-26-29)30(33)34/h1-8,19H,9H2,(H2,25,31)(H,28,32).

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

6-(difluoromethyl)-4-(furan-2-yl)-3-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 528.45 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-4-(furan-2-yl)-3-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19460966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).