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

C22H21BrF3N7O2S — CID 19565775

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

3-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19565775) has the molecular formula C22H21BrF3N7O2S and a molecular weight of 584.42 g/mol. Its IUPAC name is 3-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19565775
• Molecular Formula: C22H21BrF3N7O2S
• Molecular Weight: 584.42 g/mol
• Exact Mass: 583.06
• IUPAC Name: 3-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCn1cc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)CCn4cc(Br)c(C)n4)c23)c(C)n1
• InChI: InChI=1S/C22H21BrF3N7O2S/c1-4-32-8-13(10(2)30-32)12-7-15(22(24,25)26)28-21-17(12)18(19(36-21)20(27)35)29-16(34)5-6-33-9-14(23)11(3)31-33/h7-9H,4-6H2,1-3H3,(H2,27,35)(H,29,34)
• InChIKey: UFHBQEURYXJREG-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 120.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.42
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19565775) is 3-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-4-(1-ethyl-3-methylpyrazol-4-yl)-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-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is CCn1cc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)CCn4cc(Br)c(C)n4)c23)c(C)n1.

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

The InChIKey is UFHBQEURYXJREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrF3N7O2S/c1-4-32-8-13(10(2)30-32)12-7-15(22(24,25)26)28-21-17(12)18(19(36-21)20(27)35)29-16(34)5-6-33-9-14(23)11(3)31-33/h7-9H,4-6H2,1-3H3,(H2,27,35)(H,29,34).

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

3-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 584.42 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19565775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).