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

C24H20F5N5O2S — CID 168853998

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

2-[5-(5-cyclopropyl-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine (PubChem CID 168853998) has the molecular formula C24H20F5N5O2S and a molecular weight of 537.51 g/mol. Its IUPAC name is 2-[5-(5-cyclopropyl-2-pyridinyl)-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-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine
• PubChem CID: 168853998
• Molecular Formula: C24H20F5N5O2S
• Molecular Weight: 537.51 g/mol
• Exact Mass: 537.13
• IUPAC Name: 2-[5-(5-cyclopropyl-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine
• SMILES: CCS(=O)(=O)c1cc(-c2ccc(C3CC3)cn2)cnc1-c1nc2cc(C(F)(F)C(F)(F)F)cnc2n1C
• InChI: InChI=1S/C24H20F5N5O2S/c1-3-37(35,36)19-8-15(17-7-6-14(10-30-17)13-4-5-13)11-31-20(19)22-33-18-9-16(12-32-21(18)34(22)2)23(25,26)24(27,28)29/h6-13H,3-5H2,1-2H3
• InChIKey: ACYLJXGFMYTEET-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 90.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.51
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-2-pyridinyl)-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-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine (CID 168853998) is 2-[5-(5-cyclopropyl-2-pyridinyl)-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-2-pyridinyl)-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-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine is CCS(=O)(=O)c1cc(-c2ccc(C3CC3)cn2)cnc1-c1nc2cc(C(F)(F)C(F)(F)F)cnc2n1C.

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

The InChIKey is ACYLJXGFMYTEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F5N5O2S/c1-3-37(35,36)19-8-15(17-7-6-14(10-30-17)13-4-5-13)11-31-20(19)22-33-18-9-16(12-32-21(18)34(22)2)23(25,26)24(27,28)29/h6-13H,3-5H2,1-2H3.

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

2-[5-(5-cyclopropyl-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine has a molecular weight of 537.51 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(5-cyclopropyl-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 168853998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).