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

C21H16ClF3N4O2S — CID 118656804

IUPAC2-[5-(3-chlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1cc(-c2cccc(Cl)c2)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C21H16ClF3N4O2S/c1-3-32(30,31)17-8-13(12-5-4-6-14(22)7-12)10-27-19(17)20-28-15-9-18(21(23,24)25)26-11-16(15)29(20)2/h4-11H,3H2,1-2H3
InChIKeyHWKJBOKMPYAAGP-UHFFFAOYSA-N
MW480.90 g/mol
LogP5.16
Rot. Bonds4

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

2-[5-(3-chlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (PubChem CID 118656804) has the molecular formula C21H16ClF3N4O2S and a molecular weight of 480.90 g/mol. Its IUPAC name is 2-[5-(3-chlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-[5-(3-chlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
PubChem CID118656804
Molecular FormulaC21H16ClF3N4O2S
Molecular Weight480.90 g/mol
Exact Mass480.06
IUPAC Name2-[5-(3-chlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1cc(-c2cccc(Cl)c2)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C21H16ClF3N4O2S/c1-3-32(30,31)17-8-13(12-5-4-6-14(22)7-12)10-27-19(17)20-28-15-9-18(21(23,24)25)26-11-16(15)29(20)2/h4-11H,3H2,1-2H3
InChIKeyHWKJBOKMPYAAGP-UHFFFAOYSA-N
XLogP5.16
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.90
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The IUPAC name of 2-[5-(3-chlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (CID 118656804) is 2-[5-(3-chlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-[5-(3-chlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The canonical SMILES for 2-[5-(3-chlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is CCS(=O)(=O)c1cc(-c2cccc(Cl)c2)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C.
What is the InChIKey of 2-[5-(3-chlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The InChIKey is HWKJBOKMPYAAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4O2S/c1-3-32(30,31)17-8-13(12-5-4-6-14(22)7-12)10-27-19(17)20-28-15-9-18(21(23,24)25)26-11-16(15)29(20)2/h4-11H,3H2,1-2H3.
What are the key properties of 2-[5-(3-chlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
2-[5-(3-chlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine has a molecular weight of 480.90 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is sourced from PubChem (CID 118656804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).