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

C29H26F2N6O4S — CID 19265955

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

3-[[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19265955) has the molecular formula C29H26F2N6O4S and a molecular weight of 592.63 g/mol. Its IUPAC name is 3-[[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19265955
• Molecular Formula: C29H26F2N6O4S
• Molecular Weight: 592.63 g/mol
• Exact Mass: 592.17
• IUPAC Name: 3-[[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide
• SMILES: NC(=O)c1sc2nc(C(F)F)cc(-c3ccccc3)c2c1NC(=O)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
• InChI: InChI=1S/C29H26F2N6O4S/c30-25(31)19-9-18(17-4-2-1-3-5-17)21-23(24(26(32)38)42-28(21)33-19)34-27(39)22-20(37(40)41)13-36(35-22)29-10-14-6-15(11-29)8-16(7-14)12-29/h1-5,9,13-16,25H,6-8,10-12H2,(H2,32,38)(H,34,39)
• InChIKey: DWAZJDXAJXRAPY-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 146.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.63
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-phenylthieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-[[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide (CID 19265955) is 3-[[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 3-[[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide is NC(=O)c1sc2nc(C(F)F)cc(-c3ccccc3)c2c1NC(=O)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-].

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

The InChIKey is DWAZJDXAJXRAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N6O4S/c30-25(31)19-9-18(17-4-2-1-3-5-17)21-23(24(26(32)38)42-28(21)33-19)34-27(39)22-20(37(40)41)13-36(35-22)29-10-14-6-15(11-29)8-16(7-14)12-29/h1-5,9,13-16,25H,6-8,10-12H2,(H2,32,38)(H,34,39).

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

3-[[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 592.63 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19265955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).