6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[2-(3-methylpyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide

C22H23F2N7O2S — CID 19537107

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

6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[2-(3-methylpyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19537107) has the molecular formula C22H23F2N7O2S and a molecular weight of 487.54 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[2-(3-methylpyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[2-(3-methylpyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19537107
• Molecular Formula: C22H23F2N7O2S
• Molecular Weight: 487.54 g/mol
• Exact Mass: 487.16
• IUPAC Name: 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[2-(3-methylpyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCn1ncc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)C(C)n4ccc(C)n4)c23)c1C
• InChI: InChI=1S/C22H23F2N7O2S/c1-5-30-11(3)14(9-26-30)13-8-15(19(23)24)27-22-16(13)17(18(34-22)20(25)32)28-21(33)12(4)31-7-6-10(2)29-31/h6-9,12,19H,5H2,1-4H3,(H2,25,32)(H,28,33)
• InChIKey: MCXUGOCGHHNULP-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 120.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.54
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[2-(3-methylpyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide (CID 19537107) is 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[2-(3-methylpyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[2-(3-methylpyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide is CCn1ncc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)C(C)n4ccc(C)n4)c23)c1C.

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

The InChIKey is MCXUGOCGHHNULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N7O2S/c1-5-30-11(3)14(9-26-30)13-8-15(19(23)24)27-22-16(13)17(18(34-22)20(25)32)28-21(33)12(4)31-7-6-10(2)29-31/h6-9,12,19H,5H2,1-4H3,(H2,25,32)(H,28,33).

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

6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[2-(3-methylpyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 487.54 g/mol, XLogP of 4.23, 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-ethyl-5-methylpyrazol-4-yl)-3-[2-(3-methylpyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19537107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).