3-[[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide

C28H28F2N8O4S — CID 19266042

About 3-[[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide

3-[[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19266042) has the molecular formula C28H28F2N8O4S and a molecular weight of 610.65 g/mol. Its IUPAC name is 3-[[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19266042
• Molecular Formula: C28H28F2N8O4S
• Molecular Weight: 610.65 g/mol
• Exact Mass: 610.19
• IUPAC Name: 3-[[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1nn(C)cc1-c1cc(C(F)F)nc2sc(C(N)=O)c(NC(=O)c3nn(C45CC6CC(CC(C6)C4)C5)cc3[N+](=O)[O-])c12
• InChI: InChI=1S/C28H28F2N8O4S/c1-12-17(10-36(2)34-12)16-6-18(24(29)30)32-27-20(16)22(23(43-27)25(31)39)33-26(40)21-19(38(41)42)11-37(35-21)28-7-13-3-14(8-28)5-15(4-13)9-28/h6,10-11,13-15,24H,3-5,7-9H2,1-2H3,(H2,31,39)(H,33,40)
• InChIKey: RSDNQIIZXNNMLC-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 163.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.65
LogP ≤ 5	5.32
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 3-[[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-[[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide (CID 19266042) is 3-[[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-[[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-[[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide is Cc1nn(C)cc1-c1cc(C(F)F)nc2sc(C(N)=O)c(NC(=O)c3nn(C45CC6CC(CC(C6)C4)C5)cc3[N+](=O)[O-])c12.

What is the InChIKey of 3-[[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is RSDNQIIZXNNMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N8O4S/c1-12-17(10-36(2)34-12)16-6-18(24(29)30)32-27-20(16)22(23(43-27)25(31)39)33-26(40)21-19(38(41)42)11-37(35-21)28-7-13-3-14(8-28)5-15(4-13)9-28/h6,10-11,13-15,24H,3-5,7-9H2,1-2H3,(H2,31,39)(H,33,40).

What are the key properties of 3-[[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide?

3-[[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 610.65 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19266042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).