2-[3-ethylsulfinyl-5-(3-methyloxetan-3-yl)oxy-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;hydrate

C19H21F3N4O4S — CID 162320172

About 2-[3-ethylsulfinyl-5-(3-methyloxetan-3-yl)oxy-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;hydrate

2-[3-ethylsulfinyl-5-(3-methyloxetan-3-yl)oxy-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;hydrate (PubChem CID 162320172) has the molecular formula C19H21F3N4O4S and a molecular weight of 458.46 g/mol. Its IUPAC name is 2-[3-ethylsulfinyl-5-(3-methyloxetan-3-yl)oxy-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;hydrate.

Molecular Properties

• Compound Name: 2-[3-ethylsulfinyl-5-(3-methyloxetan-3-yl)oxy-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;hydrate
• PubChem CID: 162320172
• Molecular Formula: C19H21F3N4O4S
• Molecular Weight: 458.46 g/mol
• Exact Mass: 458.12
• IUPAC Name: 2-[3-ethylsulfinyl-5-(3-methyloxetan-3-yl)oxy-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;hydrate
• SMILES: CCS(=O)c1cc(OC2(C)COC2)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C.O
• InChI: InChI=1S/C19H19F3N4O3S.H2O/c1-4-30(27)14-5-11(29-18(2)9-28-10-18)7-24-16(14)17-25-12-6-15(19(20,21)22)23-8-13(12)26(17)3;/h5-8H,4,9-10H2,1-3H3;1H2
• InChIKey: BVAUZWLWHLVKEK-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 110.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.46
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfinyl-5-(3-methyloxetan-3-yl)oxy-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;hydrate?

The IUPAC name of 2-[3-ethylsulfinyl-5-(3-methyloxetan-3-yl)oxy-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;hydrate (CID 162320172) is 2-[3-ethylsulfinyl-5-(3-methyloxetan-3-yl)oxy-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;hydrate.

What is the SMILES notation for 2-[3-ethylsulfinyl-5-(3-methyloxetan-3-yl)oxy-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;hydrate?

The canonical SMILES for 2-[3-ethylsulfinyl-5-(3-methyloxetan-3-yl)oxy-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;hydrate is CCS(=O)c1cc(OC2(C)COC2)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C.O.

What is the InChIKey of 2-[3-ethylsulfinyl-5-(3-methyloxetan-3-yl)oxy-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;hydrate?

The InChIKey is BVAUZWLWHLVKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O3S.H2O/c1-4-30(27)14-5-11(29-18(2)9-28-10-18)7-24-16(14)17-25-12-6-15(19(20,21)22)23-8-13(12)26(17)3;/h5-8H,4,9-10H2,1-3H3;1H2.

What are the key properties of 2-[3-ethylsulfinyl-5-(3-methyloxetan-3-yl)oxy-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;hydrate?

2-[3-ethylsulfinyl-5-(3-methyloxetan-3-yl)oxy-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;hydrate has a molecular weight of 458.46 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-ethylsulfinyl-5-(3-methyloxetan-3-yl)oxy-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;hydrate is sourced from PubChem (CID 162320172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).