3-[3-(3-nitropyrazol-1-yl)propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C21H15F3N6O4S — CID 19566003

About 3-[3-(3-nitropyrazol-1-yl)propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-[3-(3-nitropyrazol-1-yl)propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19566003) has the molecular formula C21H15F3N6O4S and a molecular weight of 504.45 g/mol. Its IUPAC name is 3-[3-(3-nitropyrazol-1-yl)propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3-(3-nitropyrazol-1-yl)propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19566003
• Molecular Formula: C21H15F3N6O4S
• Molecular Weight: 504.45 g/mol
• Exact Mass: 504.08
• IUPAC Name: 3-[3-(3-nitropyrazol-1-yl)propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: NC(=O)c1sc2nc(C(F)(F)F)cc(-c3ccccc3)c2c1NC(=O)CCn1ccc([N+](=O)[O-])n1
• InChI: InChI=1S/C21H15F3N6O4S/c22-21(23,24)13-10-12(11-4-2-1-3-5-11)16-17(18(19(25)32)35-20(16)26-13)27-15(31)7-9-29-8-6-14(28-29)30(33)34/h1-6,8,10H,7,9H2,(H2,25,32)(H,27,31)
• InChIKey: SFOGBNCDZRGZCY-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 146.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.45
LogP ≤ 5	4.21
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-[3-(3-nitropyrazol-1-yl)propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-[3-(3-nitropyrazol-1-yl)propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19566003) is 3-[3-(3-nitropyrazol-1-yl)propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-[3-(3-nitropyrazol-1-yl)propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-[3-(3-nitropyrazol-1-yl)propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is NC(=O)c1sc2nc(C(F)(F)F)cc(-c3ccccc3)c2c1NC(=O)CCn1ccc([N+](=O)[O-])n1.

What is the InChIKey of 3-[3-(3-nitropyrazol-1-yl)propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is SFOGBNCDZRGZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6O4S/c22-21(23,24)13-10-12(11-4-2-1-3-5-11)16-17(18(19(25)32)35-20(16)26-13)27-15(31)7-9-29-8-6-14(28-29)30(33)34/h1-6,8,10H,7,9H2,(H2,25,32)(H,27,31).

What are the key properties of 3-[3-(3-nitropyrazol-1-yl)propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

3-[3-(3-nitropyrazol-1-yl)propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 504.45 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3-nitropyrazol-1-yl)propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19566003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).