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

C21H20BrF2N7O2S — CID 19535581

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

3-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19535581) has the molecular formula C21H20BrF2N7O2S and a molecular weight of 552.41 g/mol. Its IUPAC name is 3-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19535581
• Molecular Formula: C21H20BrF2N7O2S
• Molecular Weight: 552.41 g/mol
• Exact Mass: 551.06
• IUPAC Name: 3-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1nn(C)cc1-c1cc(C(F)F)nc2sc(C(N)=O)c(NC(=O)C(C)n3ncc(Br)c3C)c12
• InChI: InChI=1S/C21H20BrF2N7O2S/c1-8-12(7-30(4)29-8)11-5-14(18(23)24)27-21-15(11)16(17(34-21)19(25)32)28-20(33)10(3)31-9(2)13(22)6-26-31/h5-7,10,18H,1-4H3,(H2,25,32)(H,28,33)
• InChIKey: GXEUOCRCAFMUCK-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 120.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.41
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide (CID 19535581) is 3-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 3-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide is Cc1nn(C)cc1-c1cc(C(F)F)nc2sc(C(N)=O)c(NC(=O)C(C)n3ncc(Br)c3C)c12.

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

The InChIKey is GXEUOCRCAFMUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrF2N7O2S/c1-8-12(7-30(4)29-8)11-5-14(18(23)24)27-21-15(11)16(17(34-21)19(25)32)28-20(33)10(3)31-9(2)13(22)6-26-31/h5-7,10,18H,1-4H3,(H2,25,32)(H,28,33).

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

3-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 552.41 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19535581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).