3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C23H19BrF3N5O2S — CID 19538296

About 3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19538296) has the molecular formula C23H19BrF3N5O2S and a molecular weight of 566.40 g/mol. Its IUPAC name is 3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19538296
• Molecular Formula: C23H19BrF3N5O2S
• Molecular Weight: 566.40 g/mol
• Exact Mass: 565.04
• IUPAC Name: 3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1nn(C(C)C(=O)Nc2c(C(N)=O)sc3nc(C(F)(F)F)cc(-c4ccccc4)c23)c(C)c1Br
• InChI: InChI=1S/C23H19BrF3N5O2S/c1-10-17(24)11(2)32(31-10)12(3)21(34)30-18-16-14(13-7-5-4-6-8-13)9-15(23(25,26)27)29-22(16)35-19(18)20(28)33/h4-9,12H,1-3H3,(H2,28,33)(H,30,34)
• InChIKey: MYCLMWWXCPPIKB-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 102.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.40
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19538296) is 3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Cc1nn(C(C)C(=O)Nc2c(C(N)=O)sc3nc(C(F)(F)F)cc(-c4ccccc4)c23)c(C)c1Br.

What is the InChIKey of 3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is MYCLMWWXCPPIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrF3N5O2S/c1-10-17(24)11(2)32(31-10)12(3)21(34)30-18-16-14(13-7-5-4-6-8-13)9-15(23(25,26)27)29-22(16)35-19(18)20(28)33/h4-9,12H,1-3H3,(H2,28,33)(H,30,34).

What are the key properties of 3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 566.40 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19538296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).