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

C21H19F3IN7O2S — CID 19552245

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

4-(1,5-dimethylpyrazol-4-yl)-3-[3-(4-iodo-5-methylpyrazol-1-yl)propanoylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19552245) has the molecular formula C21H19F3IN7O2S and a molecular weight of 617.40 g/mol. Its IUPAC name is 4-(1,5-dimethylpyrazol-4-yl)-3-[3-(4-iodo-5-methylpyrazol-1-yl)propanoylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(1,5-dimethylpyrazol-4-yl)-3-[3-(4-iodo-5-methylpyrazol-1-yl)propanoylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19552245
• Molecular Formula: C21H19F3IN7O2S
• Molecular Weight: 617.40 g/mol
• Exact Mass: 617.03
• IUPAC Name: 4-(1,5-dimethylpyrazol-4-yl)-3-[3-(4-iodo-5-methylpyrazol-1-yl)propanoylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1c(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)CCn4ncc(I)c4C)c23)cnn1C
• InChI: InChI=1S/C21H19F3IN7O2S/c1-9-12(7-27-31(9)3)11-6-14(21(22,23)24)29-20-16(11)17(18(35-20)19(26)34)30-15(33)4-5-32-10(2)13(25)8-28-32/h6-8H,4-5H2,1-3H3,(H2,26,34)(H,30,33)
• InChIKey: VAJJAWAXBQBWCM-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 120.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.40
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(1,5-dimethylpyrazol-4-yl)-3-[3-(4-iodo-5-methylpyrazol-1-yl)propanoylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19552245) is 4-(1,5-dimethylpyrazol-4-yl)-3-[3-(4-iodo-5-methylpyrazol-1-yl)propanoylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 4-(1,5-dimethylpyrazol-4-yl)-3-[3-(4-iodo-5-methylpyrazol-1-yl)propanoylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Cc1c(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)CCn4ncc(I)c4C)c23)cnn1C.

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

The InChIKey is VAJJAWAXBQBWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3IN7O2S/c1-9-12(7-27-31(9)3)11-6-14(21(22,23)24)29-20-16(11)17(18(35-20)19(26)34)30-15(33)4-5-32-10(2)13(25)8-28-32/h6-8H,4-5H2,1-3H3,(H2,26,34)(H,30,33).

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

4-(1,5-dimethylpyrazol-4-yl)-3-[3-(4-iodo-5-methylpyrazol-1-yl)propanoylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 617.40 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,5-dimethylpyrazol-4-yl)-3-[3-(4-iodo-5-methylpyrazol-1-yl)propanoylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19552245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).