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

C21H19F3IN7O2S — CID 19550113

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

4-(1,5-dimethylpyrazol-4-yl)-3-[3-(4-iodo-3-methylpyrazol-1-yl)propanoylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19550113) 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-3-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-3-methylpyrazol-1-yl)propanoylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19550113
• 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-3-methylpyrazol-1-yl)propanoylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1nn(CCC(=O)Nc2c(C(N)=O)sc3nc(C(F)(F)F)cc(-c4cnn(C)c4C)c23)cc1I
• InChI: InChI=1S/C21H19F3IN7O2S/c1-9-13(25)8-32(30-9)5-4-15(33)29-17-16-11(12-7-27-31(3)10(12)2)6-14(21(22,23)24)28-20(16)35-18(17)19(26)34/h6-8H,4-5H2,1-3H3,(H2,26,34)(H,29,33)
• InChIKey: QORVJMJXGRMZCA-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-3-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-3-methylpyrazol-1-yl)propanoylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19550113) is 4-(1,5-dimethylpyrazol-4-yl)-3-[3-(4-iodo-3-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-3-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-3-methylpyrazol-1-yl)propanoylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Cc1nn(CCC(=O)Nc2c(C(N)=O)sc3nc(C(F)(F)F)cc(-c4cnn(C)c4C)c23)cc1I.

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

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

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

4-(1,5-dimethylpyrazol-4-yl)-3-[3-(4-iodo-3-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-3-methylpyrazol-1-yl)propanoylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19550113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).