2-ethylsulfonyl-N-(2-methoxyethyl)-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide

C20H20F3N7O4S — CID 177236391

About 2-ethylsulfonyl-N-(2-methoxyethyl)-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide

2-ethylsulfonyl-N-(2-methoxyethyl)-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 177236391) has the molecular formula C20H20F3N7O4S and a molecular weight of 511.49 g/mol. Its IUPAC name is 2-ethylsulfonyl-N-(2-methoxyethyl)-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 2-ethylsulfonyl-N-(2-methoxyethyl)-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
• PubChem CID: 177236391
• Molecular Formula: C20H20F3N7O4S
• Molecular Weight: 511.49 g/mol
• Exact Mass: 511.12
• IUPAC Name: 2-ethylsulfonyl-N-(2-methoxyethyl)-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
• SMILES: CCS(=O)(=O)c1nn2c(C(=O)NCCOC)ccnc2c1-c1nc2cc(C(F)(F)F)cnc2n1C
• InChI: InChI=1S/C20H20F3N7O4S/c1-4-35(32,33)19-14(16-24-6-5-13(30(16)28-19)18(31)25-7-8-34-3)17-27-12-9-11(20(21,22)23)10-26-15(12)29(17)2/h5-6,9-10H,4,7-8H2,1-3H3,(H,25,31)
• InChIKey: NAGQDVVXTWTFFP-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 133.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.49
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-N-(2-methoxyethyl)-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?

The IUPAC name of 2-ethylsulfonyl-N-(2-methoxyethyl)-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide (CID 177236391) is 2-ethylsulfonyl-N-(2-methoxyethyl)-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide.

What is the SMILES notation for 2-ethylsulfonyl-N-(2-methoxyethyl)-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?

The canonical SMILES for 2-ethylsulfonyl-N-(2-methoxyethyl)-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide is CCS(=O)(=O)c1nn2c(C(=O)NCCOC)ccnc2c1-c1nc2cc(C(F)(F)F)cnc2n1C.

What is the InChIKey of 2-ethylsulfonyl-N-(2-methoxyethyl)-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?

The InChIKey is NAGQDVVXTWTFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N7O4S/c1-4-35(32,33)19-14(16-24-6-5-13(30(16)28-19)18(31)25-7-8-34-3)17-27-12-9-11(20(21,22)23)10-26-15(12)29(17)2/h5-6,9-10H,4,7-8H2,1-3H3,(H,25,31).

What are the key properties of 2-ethylsulfonyl-N-(2-methoxyethyl)-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?

2-ethylsulfonyl-N-(2-methoxyethyl)-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide has a molecular weight of 511.49 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylsulfonyl-N-(2-methoxyethyl)-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 177236391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).