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

C21H20F2IN7O2S — CID 19550061

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

6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[3-(4-iodo-3-methylpyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19550061) has the molecular formula C21H20F2IN7O2S and a molecular weight of 599.41 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[3-(4-iodo-3-methylpyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[3-(4-iodo-3-methylpyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19550061
• Molecular Formula: C21H20F2IN7O2S
• Molecular Weight: 599.41 g/mol
• Exact Mass: 599.04
• IUPAC Name: 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[3-(4-iodo-3-methylpyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1nn(CCC(=O)Nc2c(C(N)=O)sc3nc(C(F)F)cc(-c4cn(C)nc4C)c23)cc1I
• InChI: InChI=1S/C21H20F2IN7O2S/c1-9-12(7-30(3)28-9)11-6-14(19(22)23)26-21-16(11)17(18(34-21)20(25)33)27-15(32)4-5-31-8-13(24)10(2)29-31/h6-8,19H,4-5H2,1-3H3,(H2,25,33)(H,27,32)
• InChIKey: WMPWAEVVDZXSKK-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 120.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.41
LogP ≤ 5	4.18
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 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[3-(4-iodo-3-methylpyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[3-(4-iodo-3-methylpyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide (CID 19550061) is 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[3-(4-iodo-3-methylpyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[3-(4-iodo-3-methylpyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide is Cc1nn(CCC(=O)Nc2c(C(N)=O)sc3nc(C(F)F)cc(-c4cn(C)nc4C)c23)cc1I.

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

The InChIKey is WMPWAEVVDZXSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2IN7O2S/c1-9-12(7-30(3)28-9)11-6-14(19(22)23)26-21-16(11)17(18(34-21)20(25)33)27-15(32)4-5-31-8-13(24)10(2)29-31/h6-8,19H,4-5H2,1-3H3,(H2,25,33)(H,27,32).

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

6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[3-(4-iodo-3-methylpyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 599.41 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[3-(4-iodo-3-methylpyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19550061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).