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

C22H18ClF3N4O2S — CID 118648393

IUPAC2-[5-(4-chloro-2-methylphenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1cc(-c2ccc(Cl)cc2C)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C22H18ClF3N4O2S/c1-4-33(31,32)18-8-13(15-6-5-14(23)7-12(15)2)10-28-20(18)21-29-16-9-19(22(24,25)26)27-11-17(16)30(21)3/h5-11H,4H2,1-3H3
InChIKeyXTYGDGFSNNNLSB-UHFFFAOYSA-N
MW494.93 g/mol
LogP5.47
Rot. Bonds4

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

2-[5-(4-chloro-2-methylphenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (PubChem CID 118648393) has the molecular formula C22H18ClF3N4O2S and a molecular weight of 494.93 g/mol. Its IUPAC name is 2-[5-(4-chloro-2-methylphenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-[5-(4-chloro-2-methylphenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
PubChem CID118648393
Molecular FormulaC22H18ClF3N4O2S
Molecular Weight494.93 g/mol
Exact Mass494.08
IUPAC Name2-[5-(4-chloro-2-methylphenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1cc(-c2ccc(Cl)cc2C)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C22H18ClF3N4O2S/c1-4-33(31,32)18-8-13(15-6-5-14(23)7-12(15)2)10-28-20(18)21-29-16-9-19(22(24,25)26)27-11-17(16)30(21)3/h5-11H,4H2,1-3H3
InChIKeyXTYGDGFSNNNLSB-UHFFFAOYSA-N
XLogP5.47
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.93
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chloro-2-methylphenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The IUPAC name of 2-[5-(4-chloro-2-methylphenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (CID 118648393) is 2-[5-(4-chloro-2-methylphenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-[5-(4-chloro-2-methylphenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The canonical SMILES for 2-[5-(4-chloro-2-methylphenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is CCS(=O)(=O)c1cc(-c2ccc(Cl)cc2C)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C.
What is the InChIKey of 2-[5-(4-chloro-2-methylphenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The InChIKey is XTYGDGFSNNNLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O2S/c1-4-33(31,32)18-8-13(15-6-5-14(23)7-12(15)2)10-28-20(18)21-29-16-9-19(22(24,25)26)27-11-17(16)30(21)3/h5-11H,4H2,1-3H3.
What are the key properties of 2-[5-(4-chloro-2-methylphenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
2-[5-(4-chloro-2-methylphenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine has a molecular weight of 494.93 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chloro-2-methylphenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is sourced from PubChem (CID 118648393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).