2-[5-(5-cyclopropyl-1,2,4-triazin-3-yl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine

C22H18F5N7O2S — CID 168853939

About 2-[5-(5-cyclopropyl-1,2,4-triazin-3-yl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine

2-[5-(5-cyclopropyl-1,2,4-triazin-3-yl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine (PubChem CID 168853939) has the molecular formula C22H18F5N7O2S and a molecular weight of 539.49 g/mol. Its IUPAC name is 2-[5-(5-cyclopropyl-1,2,4-triazin-3-yl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 2-[5-(5-cyclopropyl-1,2,4-triazin-3-yl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine
• PubChem CID: 168853939
• Molecular Formula: C22H18F5N7O2S
• Molecular Weight: 539.49 g/mol
• Exact Mass: 539.12
• IUPAC Name: 2-[5-(5-cyclopropyl-1,2,4-triazin-3-yl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine
• SMILES: CCS(=O)(=O)c1cc(-c2nncc(C3CC3)n2)cnc1-c1nc2cc(C(F)(F)C(F)(F)F)cnc2n1C
• InChI: InChI=1S/C22H18F5N7O2S/c1-3-37(35,36)16-6-12(18-31-15(10-30-33-18)11-4-5-11)8-28-17(16)20-32-14-7-13(9-29-19(14)34(20)2)21(23,24)22(25,26)27/h6-11H,3-5H2,1-2H3
• InChIKey: ZYGZDIDQCOOAAO-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 116.41 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.49
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-cyclopropyl-1,2,4-triazin-3-yl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine?

The IUPAC name of 2-[5-(5-cyclopropyl-1,2,4-triazin-3-yl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine (CID 168853939) is 2-[5-(5-cyclopropyl-1,2,4-triazin-3-yl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine.

What is the SMILES notation for 2-[5-(5-cyclopropyl-1,2,4-triazin-3-yl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine?

The canonical SMILES for 2-[5-(5-cyclopropyl-1,2,4-triazin-3-yl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine is CCS(=O)(=O)c1cc(-c2nncc(C3CC3)n2)cnc1-c1nc2cc(C(F)(F)C(F)(F)F)cnc2n1C.

What is the InChIKey of 2-[5-(5-cyclopropyl-1,2,4-triazin-3-yl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine?

The InChIKey is ZYGZDIDQCOOAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F5N7O2S/c1-3-37(35,36)16-6-12(18-31-15(10-30-33-18)11-4-5-11)8-28-17(16)20-32-14-7-13(9-29-19(14)34(20)2)21(23,24)22(25,26)27/h6-11H,3-5H2,1-2H3.

What are the key properties of 2-[5-(5-cyclopropyl-1,2,4-triazin-3-yl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine?

2-[5-(5-cyclopropyl-1,2,4-triazin-3-yl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine has a molecular weight of 539.49 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(5-cyclopropyl-1,2,4-triazin-3-yl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 168853939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).