3-[3-(4-iodo-5-methylpyrazol-1-yl)propanoylamino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C17H15F3IN5O2S — CID 19552098

About 3-[3-(4-iodo-5-methylpyrazol-1-yl)propanoylamino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-[3-(4-iodo-5-methylpyrazol-1-yl)propanoylamino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19552098) has the molecular formula C17H15F3IN5O2S and a molecular weight of 537.31 g/mol. Its IUPAC name is 3-[3-(4-iodo-5-methylpyrazol-1-yl)propanoylamino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3-(4-iodo-5-methylpyrazol-1-yl)propanoylamino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19552098
• Molecular Formula: C17H15F3IN5O2S
• Molecular Weight: 537.31 g/mol
• Exact Mass: 536.99
• IUPAC Name: 3-[3-(4-iodo-5-methylpyrazol-1-yl)propanoylamino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1cc(C(F)(F)F)nc2sc(C(N)=O)c(NC(=O)CCn3ncc(I)c3C)c12
• InChI: InChI=1S/C17H15F3IN5O2S/c1-7-5-10(17(18,19)20)24-16-12(7)13(14(29-16)15(22)28)25-11(27)3-4-26-8(2)9(21)6-23-26/h5-6H,3-4H2,1-2H3,(H2,22,28)(H,25,27)
• InChIKey: IAGUXPGNUQTKBJ-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 102.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.31
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[3-(4-iodo-5-methylpyrazol-1-yl)propanoylamino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19552098) is 3-[3-(4-iodo-5-methylpyrazol-1-yl)propanoylamino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 3-[3-(4-iodo-5-methylpyrazol-1-yl)propanoylamino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Cc1cc(C(F)(F)F)nc2sc(C(N)=O)c(NC(=O)CCn3ncc(I)c3C)c12.

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

The InChIKey is IAGUXPGNUQTKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3IN5O2S/c1-7-5-10(17(18,19)20)24-16-12(7)13(14(29-16)15(22)28)25-11(27)3-4-26-8(2)9(21)6-23-26/h5-6H,3-4H2,1-2H3,(H2,22,28)(H,25,27).

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

3-[3-(4-iodo-5-methylpyrazol-1-yl)propanoylamino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 537.31 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-iodo-5-methylpyrazol-1-yl)propanoylamino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19552098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).