6-(difluoromethyl)-3-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide

C22H15F5N6O4S — CID 19524341

About 6-(difluoromethyl)-3-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide

6-(difluoromethyl)-3-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19524341) has the molecular formula C22H15F5N6O4S and a molecular weight of 554.46 g/mol. Its IUPAC name is 6-(difluoromethyl)-3-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-3-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19524341
• Molecular Formula: C22H15F5N6O4S
• Molecular Weight: 554.46 g/mol
• Exact Mass: 554.08
• IUPAC Name: 6-(difluoromethyl)-3-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1CC(=O)Nc1c(C(N)=O)sc2nc(C(F)F)cc(-c3ccccc3)c12
• InChI: InChI=1S/C22H15F5N6O4S/c1-9-16(33(36)37)18(22(25,26)27)31-32(9)8-13(34)30-15-14-11(10-5-3-2-4-6-10)7-12(19(23)24)29-21(14)38-17(15)20(28)35/h2-7,19H,8H2,1H3,(H2,28,35)(H,30,34)
• InChIKey: ZZRGMHXUMXQLCK-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 146.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.46
LogP ≤ 5	5.07
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 6-(difluoromethyl)-3-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 6-(difluoromethyl)-3-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide (CID 19524341) is 6-(difluoromethyl)-3-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 6-(difluoromethyl)-3-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 6-(difluoromethyl)-3-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide is Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1CC(=O)Nc1c(C(N)=O)sc2nc(C(F)F)cc(-c3ccccc3)c12.

What is the InChIKey of 6-(difluoromethyl)-3-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is ZZRGMHXUMXQLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F5N6O4S/c1-9-16(33(36)37)18(22(25,26)27)31-32(9)8-13(34)30-15-14-11(10-5-3-2-4-6-10)7-12(19(23)24)29-21(14)38-17(15)20(28)35/h2-7,19H,8H2,1H3,(H2,28,35)(H,30,34).

What are the key properties of 6-(difluoromethyl)-3-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide?

6-(difluoromethyl)-3-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 554.46 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-3-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19524341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).