4-(4-methylphenyl)-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C21H15F3N6O4S — CID 19516076

About 4-(4-methylphenyl)-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

4-(4-methylphenyl)-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19516076) has the molecular formula C21H15F3N6O4S and a molecular weight of 504.45 g/mol. Its IUPAC name is 4-(4-methylphenyl)-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(4-methylphenyl)-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19516076
• Molecular Formula: C21H15F3N6O4S
• Molecular Weight: 504.45 g/mol
• Exact Mass: 504.08
• IUPAC Name: 4-(4-methylphenyl)-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1ccc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)Cn4cc([N+](=O)[O-])cn4)c23)cc1
• InChI: InChI=1S/C21H15F3N6O4S/c1-10-2-4-11(5-3-10)13-6-14(21(22,23)24)27-20-16(13)17(18(35-20)19(25)32)28-15(31)9-29-8-12(7-26-29)30(33)34/h2-8H,9H2,1H3,(H2,25,32)(H,28,31)
• InChIKey: MBGOZFHGVRYKAW-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 146.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.45
LogP ≤ 5	4.13
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 4-(4-methylphenyl)-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 4-(4-methylphenyl)-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19516076) is 4-(4-methylphenyl)-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 4-(4-methylphenyl)-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Cc1ccc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)Cn4cc([N+](=O)[O-])cn4)c23)cc1.

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

The InChIKey is MBGOZFHGVRYKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6O4S/c1-10-2-4-11(5-3-10)13-6-14(21(22,23)24)27-20-16(13)17(18(35-20)19(25)32)28-15(31)9-29-8-12(7-26-29)30(33)34/h2-8H,9H2,1H3,(H2,25,32)(H,28,31).

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

4-(4-methylphenyl)-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 504.45 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methylphenyl)-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19516076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).