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

C21H16ClF3N4OS — CID 166991071

IUPAC2-[6-(4-chlorophenyl)-3-ethylsulfinyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)c1ccc(-c2ccc(Cl)cc2)nc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C21H16ClF3N4OS/c1-3-31(30)17-9-8-14(12-4-6-13(22)7-5-12)27-19(17)20-28-15-10-18(21(23,24)25)26-11-16(15)29(20)2/h4-11H,3H2,1-2H3
InChIKeyCFKATVQZTAYJLF-UHFFFAOYSA-N
MW464.90 g/mol
LogP5.50
Rot. Bonds4

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

2-[6-(4-chlorophenyl)-3-ethylsulfinyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (PubChem CID 166991071) has the molecular formula C21H16ClF3N4OS and a molecular weight of 464.90 g/mol. Its IUPAC name is 2-[6-(4-chlorophenyl)-3-ethylsulfinyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-[6-(4-chlorophenyl)-3-ethylsulfinyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
PubChem CID166991071
Molecular FormulaC21H16ClF3N4OS
Molecular Weight464.90 g/mol
Exact Mass464.07
IUPAC Name2-[6-(4-chlorophenyl)-3-ethylsulfinyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)c1ccc(-c2ccc(Cl)cc2)nc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C21H16ClF3N4OS/c1-3-31(30)17-9-8-14(12-4-6-13(22)7-5-12)27-19(17)20-28-15-10-18(21(23,24)25)26-11-16(15)29(20)2/h4-11H,3H2,1-2H3
InChIKeyCFKATVQZTAYJLF-UHFFFAOYSA-N
XLogP5.50
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.90
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-chlorophenyl)-3-ethylsulfinyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The IUPAC name of 2-[6-(4-chlorophenyl)-3-ethylsulfinyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (CID 166991071) is 2-[6-(4-chlorophenyl)-3-ethylsulfinyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-[6-(4-chlorophenyl)-3-ethylsulfinyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The canonical SMILES for 2-[6-(4-chlorophenyl)-3-ethylsulfinyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is CCS(=O)c1ccc(-c2ccc(Cl)cc2)nc1-c1nc2cc(C(F)(F)F)ncc2n1C.
What is the InChIKey of 2-[6-(4-chlorophenyl)-3-ethylsulfinyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The InChIKey is CFKATVQZTAYJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4OS/c1-3-31(30)17-9-8-14(12-4-6-13(22)7-5-12)27-19(17)20-28-15-10-18(21(23,24)25)26-11-16(15)29(20)2/h4-11H,3H2,1-2H3.
What are the key properties of 2-[6-(4-chlorophenyl)-3-ethylsulfinyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
2-[6-(4-chlorophenyl)-3-ethylsulfinyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine has a molecular weight of 464.90 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-chlorophenyl)-3-ethylsulfinyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is sourced from PubChem (CID 166991071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).