3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C21H13BrF4N6O4S — CID 19529759

About 3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19529759) has the molecular formula C21H13BrF4N6O4S and a molecular weight of 601.34 g/mol. Its IUPAC name is 3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19529759
• Molecular Formula: C21H13BrF4N6O4S
• Molecular Weight: 601.34 g/mol
• Exact Mass: 599.98
• IUPAC Name: 3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1c(C(N)=O)sc2nc(C(F)(F)F)cc(-c3ccc(F)cc3)c12
• InChI: InChI=1S/C21H13BrF4N6O4S/c1-8-15(22)19(32(35)36)30-31(8)7-13(33)29-16-14-11(9-2-4-10(23)5-3-9)6-12(21(24,25)26)28-20(14)37-17(16)18(27)34/h2-6H,7H2,1H3,(H2,27,34)(H,29,33)
• InChIKey: FGODZTBHCMWTRP-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 146.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.34
LogP ≤ 5	5.03
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-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19529759) is 3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1c(C(N)=O)sc2nc(C(F)(F)F)cc(-c3ccc(F)cc3)c12.

What is the InChIKey of 3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is FGODZTBHCMWTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrF4N6O4S/c1-8-15(22)19(32(35)36)30-31(8)7-13(33)29-16-14-11(9-2-4-10(23)5-3-9)6-12(21(24,25)26)28-20(14)37-17(16)18(27)34/h2-6H,7H2,1H3,(H2,27,34)(H,29,33).

What are the key properties of 3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 601.34 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19529759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).