2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-5H-imidazo[1,2-a][3,1]benzoxazine

C24H17F4N3O3S — CID 170647963

IUPAC2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-5H-imidazo[1,2-a][3,1]benzoxazine
SMILESCCS(=O)(=O)c1cc(-c2ccc(F)cc2)cnc1-c1cn2c(n1)OCc1c-2cccc1C(F)(F)F
InChIInChI=1S/C24H17F4N3O3S/c1-2-35(32,33)21-10-15(14-6-8-16(25)9-7-14)11-29-22(21)19-12-31-20-5-3-4-18(24(26,27)28)17(20)13-34-23(31)30-19/h3-12H,2,13H2,1H3
InChIKeyFGJWQZYNDBWNEN-UHFFFAOYSA-N
MW503.48 g/mol
LogP5.45
Rot. Bonds4

About 2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-5H-imidazo[1,2-a][3,1]benzoxazine

2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-5H-imidazo[1,2-a][3,1]benzoxazine (PubChem CID 170647963) has the molecular formula C24H17F4N3O3S and a molecular weight of 503.48 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-5H-imidazo[1,2-a][3,1]benzoxazine.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-5H-imidazo[1,2-a][3,1]benzoxazine
PubChem CID170647963
Molecular FormulaC24H17F4N3O3S
Molecular Weight503.48 g/mol
Exact Mass503.09
IUPAC Name2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-5H-imidazo[1,2-a][3,1]benzoxazine
SMILESCCS(=O)(=O)c1cc(-c2ccc(F)cc2)cnc1-c1cn2c(n1)OCc1c-2cccc1C(F)(F)F
InChIInChI=1S/C24H17F4N3O3S/c1-2-35(32,33)21-10-15(14-6-8-16(25)9-7-14)11-29-22(21)19-12-31-20-5-3-4-18(24(26,27)28)17(20)13-34-23(31)30-19/h3-12H,2,13H2,1H3
InChIKeyFGJWQZYNDBWNEN-UHFFFAOYSA-N
XLogP5.45
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.48
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-4H-imidazo[2,1-c][1,4]benzoxazine
CID 170647966
2-[3-ethylsulfonyl-5-(3-fluorophenyl)-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 134560518
7-bromo-6-cyclopropyl-2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]imidazo[1,2-c]pyrimidin-5-one
CID 171798977
2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-4-ethyl-3-fluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine
CID 168853864
5-(3-ethylsulfonyl-5-pyrimidin-5-yl-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 156834309
5-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 156834187
2-[3-ethylsulfonyl-5-(4-ethylsulfonylphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 118656836
6-[3-ethylsulfonyl-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
CID 121290916
4-(2,2-difluoroethyl)-2-[3-ethylsulfonyl-5-[6-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine
CID 167506559
2-[3-ethylsulfonyl-5-[6-[1-(trifluoromethyl)cyclopropyl]-3-pyridinyl]-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine
CID 168854033
2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-6-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685694
2-[5-(5-cyclopropylpyrimidin-2-yl)-3-ethylsulfonyl-2-pyridinyl]-4-ethyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine
CID 167506540

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-5H-imidazo[1,2-a][3,1]benzoxazine?
The IUPAC name of 2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-5H-imidazo[1,2-a][3,1]benzoxazine (CID 170647963) is 2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-5H-imidazo[1,2-a][3,1]benzoxazine.
What is the SMILES notation for 2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-5H-imidazo[1,2-a][3,1]benzoxazine?
The canonical SMILES for 2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-5H-imidazo[1,2-a][3,1]benzoxazine is CCS(=O)(=O)c1cc(-c2ccc(F)cc2)cnc1-c1cn2c(n1)OCc1c-2cccc1C(F)(F)F.
What is the InChIKey of 2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-5H-imidazo[1,2-a][3,1]benzoxazine?
The InChIKey is FGJWQZYNDBWNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N3O3S/c1-2-35(32,33)21-10-15(14-6-8-16(25)9-7-14)11-29-22(21)19-12-31-20-5-3-4-18(24(26,27)28)17(20)13-34-23(31)30-19/h3-12H,2,13H2,1H3.
What are the key properties of 2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-5H-imidazo[1,2-a][3,1]benzoxazine?
2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-5H-imidazo[1,2-a][3,1]benzoxazine has a molecular weight of 503.48 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-5H-imidazo[1,2-a][3,1]benzoxazine is sourced from PubChem (CID 170647963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).