3-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C23H19BrF3N5O2S — CID 19565727

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

3-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19565727) has the molecular formula C23H19BrF3N5O2S and a molecular weight of 566.40 g/mol. Its IUPAC name is 3-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19565727
• Molecular Formula: C23H19BrF3N5O2S
• Molecular Weight: 566.40 g/mol
• Exact Mass: 565.04
• IUPAC Name: 3-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1ccc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)CCn4cc(Br)c(C)n4)c23)cc1
• InChI: InChI=1S/C23H19BrF3N5O2S/c1-11-3-5-13(6-4-11)14-9-16(23(25,26)27)29-22-18(14)19(20(35-22)21(28)34)30-17(33)7-8-32-10-15(24)12(2)31-32/h3-6,9-10H,7-8H2,1-2H3,(H2,28,34)(H,30,33)
• InChIKey: YNKZHYSYWIPQBD-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 102.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.40
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19565727) is 3-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 3-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Cc1ccc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)CCn4cc(Br)c(C)n4)c23)cc1.

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

The InChIKey is YNKZHYSYWIPQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrF3N5O2S/c1-11-3-5-13(6-4-11)14-9-16(23(25,26)27)29-22-18(14)19(20(35-22)21(28)34)30-17(33)7-8-32-10-15(24)12(2)31-32/h3-6,9-10H,7-8H2,1-2H3,(H2,28,34)(H,30,33).

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

3-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 566.40 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19565727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).