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

C24H16F2N6O5S — CID 19460839

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

6-(difluoromethyl)-3-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19460839) has the molecular formula C24H16F2N6O5S and a molecular weight of 538.49 g/mol. Its IUPAC name is 6-(difluoromethyl)-3-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-3-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19460839
• Molecular Formula: C24H16F2N6O5S
• Molecular Weight: 538.49 g/mol
• Exact Mass: 538.09
• IUPAC Name: 6-(difluoromethyl)-3-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide
• SMILES: NC(=O)c1sc2nc(C(F)F)cc(-c3ccccc3)c2c1NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1
• InChI: InChI=1S/C24H16F2N6O5S/c25-21(26)16-8-15(12-4-2-1-3-5-12)18-19(20(22(27)33)38-24(18)29-16)30-23(34)17-7-6-14(37-17)11-31-10-13(9-28-31)32(35)36/h1-10,21H,11H2,(H2,27,33)(H,30,34)
• InChIKey: FGKOMBGHCOHOEG-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 159.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.49
LogP ≤ 5	5.00
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 6-(difluoromethyl)-3-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 6-(difluoromethyl)-3-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide (CID 19460839) is 6-(difluoromethyl)-3-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 6-(difluoromethyl)-3-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide is NC(=O)c1sc2nc(C(F)F)cc(-c3ccccc3)c2c1NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1.

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

The InChIKey is FGKOMBGHCOHOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F2N6O5S/c25-21(26)16-8-15(12-4-2-1-3-5-12)18-19(20(22(27)33)38-24(18)29-16)30-23(34)17-7-6-14(37-17)11-31-10-13(9-28-31)32(35)36/h1-10,21H,11H2,(H2,27,33)(H,30,34).

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

6-(difluoromethyl)-3-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 538.49 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-3-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19460839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).