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

C22H18F4N4O3S — CID 118656798

IUPAC2-[3-ethylsulfonyl-5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1cc(-c2ccc(OC)c(F)c2)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C22H18F4N4O3S/c1-4-34(31,32)18-8-13(12-5-6-17(33-3)14(23)7-12)10-28-20(18)21-29-15-9-19(22(24,25)26)27-11-16(15)30(21)2/h5-11H,4H2,1-3H3
InChIKeyWXXCIBOHEDNWRT-UHFFFAOYSA-N
MW494.47 g/mol
LogP4.66
Rot. Bonds5

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

2-[3-ethylsulfonyl-5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (PubChem CID 118656798) has the molecular formula C22H18F4N4O3S and a molecular weight of 494.47 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
PubChem CID118656798
Molecular FormulaC22H18F4N4O3S
Molecular Weight494.47 g/mol
Exact Mass494.10
IUPAC Name2-[3-ethylsulfonyl-5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1cc(-c2ccc(OC)c(F)c2)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C22H18F4N4O3S/c1-4-34(31,32)18-8-13(12-5-6-17(33-3)14(23)7-12)10-28-20(18)21-29-15-9-19(22(24,25)26)27-11-16(15)30(21)2/h5-11H,4H2,1-3H3
InChIKeyWXXCIBOHEDNWRT-UHFFFAOYSA-N
XLogP4.66
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.47
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The IUPAC name of 2-[3-ethylsulfonyl-5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (CID 118656798) is 2-[3-ethylsulfonyl-5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-[3-ethylsulfonyl-5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The canonical SMILES for 2-[3-ethylsulfonyl-5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is CCS(=O)(=O)c1cc(-c2ccc(OC)c(F)c2)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C.
What is the InChIKey of 2-[3-ethylsulfonyl-5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The InChIKey is WXXCIBOHEDNWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N4O3S/c1-4-34(31,32)18-8-13(12-5-6-17(33-3)14(23)7-12)10-28-20(18)21-29-15-9-19(22(24,25)26)27-11-16(15)30(21)2/h5-11H,4H2,1-3H3.
What are the key properties of 2-[3-ethylsulfonyl-5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
2-[3-ethylsulfonyl-5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine has a molecular weight of 494.47 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfonyl-5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is sourced from PubChem (CID 118656798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).