5-ethylsulfonyl-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid

C18H28F3N3O6S — CID 118745002

About 5-ethylsulfonyl-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid

5-ethylsulfonyl-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 118745002) has the molecular formula C18H28F3N3O6S and a molecular weight of 471.50 g/mol. Its IUPAC name is 5-ethylsulfonyl-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-ethylsulfonyl-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
• PubChem CID: 118745002
• Molecular Formula: C18H28F3N3O6S
• Molecular Weight: 471.50 g/mol
• Exact Mass: 471.17
• IUPAC Name: 5-ethylsulfonyl-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
• SMILES: CCS(=O)(=O)N1Cc2ncn(C)c2C(COCC2CCOCC2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H27N3O4S.C2HF3O2/c1-3-24(20,21)19-8-14(16-15(9-19)17-12-18(16)2)11-23-10-13-4-6-22-7-5-13;3-2(4,5)1(6)7/h12-14H,3-11H2,1-2H3;(H,6,7)
• InChIKey: CJCKITGWQCWLGG-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 110.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.50
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-ethylsulfonyl-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid (CID 118745002) is 5-ethylsulfonyl-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-ethylsulfonyl-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-ethylsulfonyl-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1Cc2ncn(C)c2C(COCC2CCOCC2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-ethylsulfonyl-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?

The InChIKey is CJCKITGWQCWLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O4S.C2HF3O2/c1-3-24(20,21)19-8-14(16-15(9-19)17-12-18(16)2)11-23-10-13-4-6-22-7-5-13;3-2(4,5)1(6)7/h12-14H,3-11H2,1-2H3;(H,6,7).

What are the key properties of 5-ethylsulfonyl-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?

5-ethylsulfonyl-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 471.50 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethylsulfonyl-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).