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

C18H21F3N4O3S2 — CID 162326333

IUPAC2-[3-ethylsulfinyl-5-(2-methylsulfanylethoxy)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;hydrate
SMILESCCS(=O)c1cc(OCCSC)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C.O
InChIInChI=1S/C18H19F3N4O2S2.H2O/c1-4-29(26)14-7-11(27-5-6-28-3)9-23-16(14)17-24-12-8-15(18(19,20)21)22-10-13(12)25(17)2;/h7-10H,4-6H2,1-3H3;1H2
InChIKeyVOIHCSKHMVFCKT-UHFFFAOYSA-N
MW462.52 g/mol
LogP3.09
Rot. Bonds7

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

2-[3-ethylsulfinyl-5-(2-methylsulfanylethoxy)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;hydrate (PubChem CID 162326333) has the molecular formula C18H21F3N4O3S2 and a molecular weight of 462.52 g/mol. Its IUPAC name is 2-[3-ethylsulfinyl-5-(2-methylsulfanylethoxy)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;hydrate.

Molecular Properties

Compound Name2-[3-ethylsulfinyl-5-(2-methylsulfanylethoxy)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;hydrate
PubChem CID162326333
Molecular FormulaC18H21F3N4O3S2
Molecular Weight462.52 g/mol
Exact Mass462.10
IUPAC Name2-[3-ethylsulfinyl-5-(2-methylsulfanylethoxy)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;hydrate
SMILESCCS(=O)c1cc(OCCSC)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C.O
InChIInChI=1S/C18H19F3N4O2S2.H2O/c1-4-29(26)14-7-11(27-5-6-28-3)9-23-16(14)17-24-12-8-15(18(19,20)21)22-10-13(12)25(17)2;/h7-10H,4-6H2,1-3H3;1H2
InChIKeyVOIHCSKHMVFCKT-UHFFFAOYSA-N
XLogP3.09
TPSA101.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-ethylsulfinyl-5-(3-methyloxetan-3-yl)oxy-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;hydrate
CID 162320172
2-[5-ethylsulfinyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-2-methylpropanenitrile
CID 142414421
2-[3-ethylsulfinyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 122430784
2-[6-(4-chlorophenyl)-3-ethylsulfinyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 166991071
2-bromo-4-ethylsulfinyl-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,3-thiazole;hydrate
CID 162323588
5-ethylsulfinyl-1-methyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]imidazole-2-carboxamide
CID 142401163
2-[5-(2,2-difluoropropoxy)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 150988323
5-ethylsulfinyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-pyrimidin-2-yl-1,3-thiazole;hydrate
CID 145172809
2-(3-ethylsulfinyl-6-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 167209269
[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]oxymethyl-trimethylsilane
CID 148534407
2-[[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]oxy]propanenitrile
CID 150882893
3-ethylsulfinyl-5,7-dimethyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine
CID 166806472

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfinyl-5-(2-methylsulfanylethoxy)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;hydrate?
The IUPAC name of 2-[3-ethylsulfinyl-5-(2-methylsulfanylethoxy)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;hydrate (CID 162326333) is 2-[3-ethylsulfinyl-5-(2-methylsulfanylethoxy)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;hydrate.
What is the SMILES notation for 2-[3-ethylsulfinyl-5-(2-methylsulfanylethoxy)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;hydrate?
The canonical SMILES for 2-[3-ethylsulfinyl-5-(2-methylsulfanylethoxy)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;hydrate is CCS(=O)c1cc(OCCSC)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C.O.
What is the InChIKey of 2-[3-ethylsulfinyl-5-(2-methylsulfanylethoxy)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;hydrate?
The InChIKey is VOIHCSKHMVFCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O2S2.H2O/c1-4-29(26)14-7-11(27-5-6-28-3)9-23-16(14)17-24-12-8-15(18(19,20)21)22-10-13(12)25(17)2;/h7-10H,4-6H2,1-3H3;1H2.
What are the key properties of 2-[3-ethylsulfinyl-5-(2-methylsulfanylethoxy)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;hydrate?
2-[3-ethylsulfinyl-5-(2-methylsulfanylethoxy)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;hydrate has a molecular weight of 462.52 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfinyl-5-(2-methylsulfanylethoxy)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;hydrate is sourced from PubChem (CID 162326333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).