2-[3-ethylsulfonyl-5-[2-(2-methylsulfanylethoxy)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine

C24H23F3N4O3S2 — CID 129193253

IUPAC2-[3-ethylsulfonyl-5-[2-(2-methylsulfanylethoxy)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1cc(-c2ccccc2OCCSC)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C24H23F3N4O3S2/c1-4-36(32,33)20-11-15(16-7-5-6-8-19(16)34-9-10-35-3)13-29-22(20)23-30-17-12-21(24(25,26)27)28-14-18(17)31(23)2/h5-8,11-14H,4,9-10H2,1-3H3
InChIKeyIDBPOQSZXNGVSZ-UHFFFAOYSA-N
MW536.60 g/mol
LogP5.25
Rot. Bonds8

About 2-[3-ethylsulfonyl-5-[2-(2-methylsulfanylethoxy)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine

2-[3-ethylsulfonyl-5-[2-(2-methylsulfanylethoxy)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (PubChem CID 129193253) has the molecular formula C24H23F3N4O3S2 and a molecular weight of 536.60 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-5-[2-(2-methylsulfanylethoxy)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-5-[2-(2-methylsulfanylethoxy)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
PubChem CID129193253
Molecular FormulaC24H23F3N4O3S2
Molecular Weight536.60 g/mol
Exact Mass536.12
IUPAC Name2-[3-ethylsulfonyl-5-[2-(2-methylsulfanylethoxy)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1cc(-c2ccccc2OCCSC)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C24H23F3N4O3S2/c1-4-36(32,33)20-11-15(16-7-5-6-8-19(16)34-9-10-35-3)13-29-22(20)23-30-17-12-21(24(25,26)27)28-14-18(17)31(23)2/h5-8,11-14H,4,9-10H2,1-3H3
InChIKeyIDBPOQSZXNGVSZ-UHFFFAOYSA-N
XLogP5.25
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.60
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-5-[2-(2-methylsulfanylethoxy)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The IUPAC name of 2-[3-ethylsulfonyl-5-[2-(2-methylsulfanylethoxy)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (CID 129193253) is 2-[3-ethylsulfonyl-5-[2-(2-methylsulfanylethoxy)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-[3-ethylsulfonyl-5-[2-(2-methylsulfanylethoxy)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The canonical SMILES for 2-[3-ethylsulfonyl-5-[2-(2-methylsulfanylethoxy)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is CCS(=O)(=O)c1cc(-c2ccccc2OCCSC)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C.
What is the InChIKey of 2-[3-ethylsulfonyl-5-[2-(2-methylsulfanylethoxy)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The InChIKey is IDBPOQSZXNGVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O3S2/c1-4-36(32,33)20-11-15(16-7-5-6-8-19(16)34-9-10-35-3)13-29-22(20)23-30-17-12-21(24(25,26)27)28-14-18(17)31(23)2/h5-8,11-14H,4,9-10H2,1-3H3.
What are the key properties of 2-[3-ethylsulfonyl-5-[2-(2-methylsulfanylethoxy)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
2-[3-ethylsulfonyl-5-[2-(2-methylsulfanylethoxy)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine has a molecular weight of 536.60 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfonyl-5-[2-(2-methylsulfanylethoxy)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is sourced from PubChem (CID 129193253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).