2-[5-ethylsulfonyl-2-(6-fluoro-3-pyridinyl)-1-methylimidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine

C19H16F4N6O2S — CID 135235288

About 2-[5-ethylsulfonyl-2-(6-fluoro-3-pyridinyl)-1-methylimidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine

2-[5-ethylsulfonyl-2-(6-fluoro-3-pyridinyl)-1-methylimidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (PubChem CID 135235288) has the molecular formula C19H16F4N6O2S and a molecular weight of 468.44 g/mol. Its IUPAC name is 2-[5-ethylsulfonyl-2-(6-fluoro-3-pyridinyl)-1-methylimidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.

Molecular Properties

• Compound Name: 2-[5-ethylsulfonyl-2-(6-fluoro-3-pyridinyl)-1-methylimidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
• PubChem CID: 135235288
• Molecular Formula: C19H16F4N6O2S
• Molecular Weight: 468.44 g/mol
• Exact Mass: 468.10
• IUPAC Name: 2-[5-ethylsulfonyl-2-(6-fluoro-3-pyridinyl)-1-methylimidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
• SMILES: CCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)ncc3n2C)nc(-c2ccc(F)nc2)n1C
• InChI: InChI=1S/C19H16F4N6O2S/c1-4-32(30,31)18-15(27-16(29(18)3)10-5-6-14(20)25-8-10)17-26-11-7-13(19(21,22)23)24-9-12(11)28(17)2/h5-9H,4H2,1-3H3
• InChIKey: CADJZCLTWJNNIF-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 95.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.44
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethylsulfonyl-2-(6-fluoro-3-pyridinyl)-1-methylimidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?

The IUPAC name of 2-[5-ethylsulfonyl-2-(6-fluoro-3-pyridinyl)-1-methylimidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (CID 135235288) is 2-[5-ethylsulfonyl-2-(6-fluoro-3-pyridinyl)-1-methylimidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.

What is the SMILES notation for 2-[5-ethylsulfonyl-2-(6-fluoro-3-pyridinyl)-1-methylimidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?

The canonical SMILES for 2-[5-ethylsulfonyl-2-(6-fluoro-3-pyridinyl)-1-methylimidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is CCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)ncc3n2C)nc(-c2ccc(F)nc2)n1C.

What is the InChIKey of 2-[5-ethylsulfonyl-2-(6-fluoro-3-pyridinyl)-1-methylimidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?

The InChIKey is CADJZCLTWJNNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N6O2S/c1-4-32(30,31)18-15(27-16(29(18)3)10-5-6-14(20)25-8-10)17-26-11-7-13(19(21,22)23)24-9-12(11)28(17)2/h5-9H,4H2,1-3H3.

What are the key properties of 2-[5-ethylsulfonyl-2-(6-fluoro-3-pyridinyl)-1-methylimidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?

2-[5-ethylsulfonyl-2-(6-fluoro-3-pyridinyl)-1-methylimidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine has a molecular weight of 468.44 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-ethylsulfonyl-2-(6-fluoro-3-pyridinyl)-1-methylimidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is sourced from PubChem (CID 135235288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).