2-[2-(3-cyclopropylpyrazol-1-yl)-5-ethylsulfinyl-1-methylimidazol-4-yl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine

C21H20F5N7OS — CID 146290125

About 2-[2-(3-cyclopropylpyrazol-1-yl)-5-ethylsulfinyl-1-methylimidazol-4-yl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine

2-[2-(3-cyclopropylpyrazol-1-yl)-5-ethylsulfinyl-1-methylimidazol-4-yl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine (PubChem CID 146290125) has the molecular formula C21H20F5N7OS and a molecular weight of 513.50 g/mol. Its IUPAC name is 2-[2-(3-cyclopropylpyrazol-1-yl)-5-ethylsulfinyl-1-methylimidazol-4-yl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 2-[2-(3-cyclopropylpyrazol-1-yl)-5-ethylsulfinyl-1-methylimidazol-4-yl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine
• PubChem CID: 146290125
• Molecular Formula: C21H20F5N7OS
• Molecular Weight: 513.50 g/mol
• Exact Mass: 513.14
• IUPAC Name: 2-[2-(3-cyclopropylpyrazol-1-yl)-5-ethylsulfinyl-1-methylimidazol-4-yl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine
• SMILES: CCS(=O)c1c(-c2nc3cc(C(F)(F)C(F)(F)F)cnc3n2C)nc(-n2ccc(C3CC3)n2)n1C
• InChI: InChI=1S/C21H20F5N7OS/c1-4-35(34)18-15(29-19(32(18)3)33-8-7-13(30-33)11-5-6-11)17-28-14-9-12(10-27-16(14)31(17)2)20(22,23)21(24,25)26/h7-11H,4-6H2,1-3H3
• InChIKey: KKZUFVFKLIVVEG-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 83.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.50
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-cyclopropylpyrazol-1-yl)-5-ethylsulfinyl-1-methylimidazol-4-yl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine?

The IUPAC name of 2-[2-(3-cyclopropylpyrazol-1-yl)-5-ethylsulfinyl-1-methylimidazol-4-yl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine (CID 146290125) is 2-[2-(3-cyclopropylpyrazol-1-yl)-5-ethylsulfinyl-1-methylimidazol-4-yl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine.

What is the SMILES notation for 2-[2-(3-cyclopropylpyrazol-1-yl)-5-ethylsulfinyl-1-methylimidazol-4-yl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine?

The canonical SMILES for 2-[2-(3-cyclopropylpyrazol-1-yl)-5-ethylsulfinyl-1-methylimidazol-4-yl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine is CCS(=O)c1c(-c2nc3cc(C(F)(F)C(F)(F)F)cnc3n2C)nc(-n2ccc(C3CC3)n2)n1C.

What is the InChIKey of 2-[2-(3-cyclopropylpyrazol-1-yl)-5-ethylsulfinyl-1-methylimidazol-4-yl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine?

The InChIKey is KKZUFVFKLIVVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F5N7OS/c1-4-35(34)18-15(29-19(32(18)3)33-8-7-13(30-33)11-5-6-11)17-28-14-9-12(10-27-16(14)31(17)2)20(22,23)21(24,25)26/h7-11H,4-6H2,1-3H3.

What are the key properties of 2-[2-(3-cyclopropylpyrazol-1-yl)-5-ethylsulfinyl-1-methylimidazol-4-yl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine?

2-[2-(3-cyclopropylpyrazol-1-yl)-5-ethylsulfinyl-1-methylimidazol-4-yl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine has a molecular weight of 513.50 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-cyclopropylpyrazol-1-yl)-5-ethylsulfinyl-1-methylimidazol-4-yl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 146290125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).