2-ethylsulfonyl-6-methoxy-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoxaline;4-ethylsulfonyl-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline;3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline

C57H45F9N12O7S3 — CID 160597310

IUPAC2-ethylsulfonyl-6-methoxy-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoxaline;4-ethylsulfonyl-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline;3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline
SMILESCCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3n2C)ncc2ccccc12.CCS(=O)(=O)c1cc2ccccc2nc1-c1cn2cc(C(F)(F)F)ncc2n1.CCS(=O)(=O)c1nc2ccc(OC)cc2nc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C20H16F3N3O2S.C19H16F3N5O3S.C18H13F3N4O2S/c1-3-29(27,28)18-14-7-5-4-6-12(14)11-24-17(18)19-25-15-10-13(20(21,22)23)8-9-16(15)26(19)2;1-4-31(28,29)18-16(24-12-7-10(30-3)5-6-11(12)26-18)17-25-13-8-15(19(20,21)22)23-9-14(13)27(17)2;1-2-28(26,27)14-7-11-5-3-4-6-12(11)24-17(14)13-9-25-10-15(18(19,20)21)22-8-16(25)23-13/h4-11H,3H2,1-2H3;5-9H,4H2,1-3H3;3-10H,2H2,1H3
InChIKeyRDULOZWMECLOPZ-UHFFFAOYSA-N
MW1277.25 g/mol
LogP11.76
Rot. Bonds10

About 2-ethylsulfonyl-6-methoxy-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoxaline;4-ethylsulfonyl-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline;3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline

2-ethylsulfonyl-6-methoxy-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoxaline;4-ethylsulfonyl-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline;3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline (PubChem CID 160597310) has the molecular formula C57H45F9N12O7S3 and a molecular weight of 1277.25 g/mol. Its IUPAC name is 2-ethylsulfonyl-6-methoxy-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoxaline;4-ethylsulfonyl-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline;3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline.

Molecular Properties

Compound Name2-ethylsulfonyl-6-methoxy-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoxaline;4-ethylsulfonyl-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline;3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline
PubChem CID160597310
Molecular FormulaC57H45F9N12O7S3
Molecular Weight1277.25 g/mol
Exact Mass1276.26
IUPAC Name2-ethylsulfonyl-6-methoxy-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoxaline;4-ethylsulfonyl-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline;3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline
SMILESCCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3n2C)ncc2ccccc12.CCS(=O)(=O)c1cc2ccccc2nc1-c1cn2cc(C(F)(F)F)ncc2n1.CCS(=O)(=O)c1nc2ccc(OC)cc2nc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C20H16F3N3O2S.C19H16F3N5O3S.C18H13F3N4O2S/c1-3-29(27,28)18-14-7-5-4-6-12(14)11-24-17(18)19-25-15-10-13(20(21,22)23)8-9-16(15)26(19)2;1-4-31(28,29)18-16(24-12-7-10(30-3)5-6-11(12)26-18)17-25-13-8-15(19(20,21)22)23-9-14(13)27(17)2;1-2-28(26,27)14-7-11-5-3-4-6-12(11)24-17(14)13-9-25-10-15(18(19,20)21)22-8-16(25)23-13/h4-11H,3H2,1-2H3;5-9H,4H2,1-3H3;3-10H,2H2,1H3
InChIKeyRDULOZWMECLOPZ-UHFFFAOYSA-N
XLogP11.76
TPSA241.93 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001277.25
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Analyze 2-ethylsulfonyl-6-methoxy-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoxaline;4-ethylsulfonyl-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline;3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline with MolForge

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Related Compounds

2-(3-Ethylsulfonylimidazo[1,2-a]pyridin-2-yl)-1-methyl-7-(trifluoromethoxy)imidazo[4,5-c]quinoline
CID 156889884
2-[[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;2-[[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-1H-benzimidazole;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1-methylbenzimidazole;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-pyrrolo[2,3-b]pyridine;2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-yl-3H-indole;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-3H-indole
CID 157551575
2-[4-Fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)benzimidazole;2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole
CID 161376764
cyclohexanamine;N-cyclohexyl-4-(5-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-amine;2-[5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazol-2-yl]quinoline
CID 158364817
5-Methoxy-1-(2-methylsulfanylpyrimidin-4-yl)-2-naphthalen-2-ylbenzimidazole;5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)-2-naphthalen-2-ylbenzimidazole
CID 160096831
2-[5-Methoxy-1-(2-methylsulfanylpyrimidin-4-yl)benzimidazol-2-yl]quinoline;2-[5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazol-2-yl]quinoline
CID 160899900
2-[5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazol-2-yl]quinoline;4-(5-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)-N-(oxan-4-yl)pyrimidin-2-amine;oxan-4-amine
CID 161706521
5-(3,5-dimethylimidazol-4-yl)-10-fluoro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-12-methylsulfonyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;5-(3,5-dimethylimidazol-4-yl)-13-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 162078516

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-6-methoxy-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoxaline;4-ethylsulfonyl-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline;3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline?
The IUPAC name of 2-ethylsulfonyl-6-methoxy-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoxaline;4-ethylsulfonyl-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline;3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline (CID 160597310) is 2-ethylsulfonyl-6-methoxy-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoxaline;4-ethylsulfonyl-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline;3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline.
What is the SMILES notation for 2-ethylsulfonyl-6-methoxy-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoxaline;4-ethylsulfonyl-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline;3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline?
The canonical SMILES for 2-ethylsulfonyl-6-methoxy-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoxaline;4-ethylsulfonyl-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline;3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline is CCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3n2C)ncc2ccccc12.CCS(=O)(=O)c1cc2ccccc2nc1-c1cn2cc(C(F)(F)F)ncc2n1.CCS(=O)(=O)c1nc2ccc(OC)cc2nc1-c1nc2cc(C(F)(F)F)ncc2n1C.
What is the InChIKey of 2-ethylsulfonyl-6-methoxy-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoxaline;4-ethylsulfonyl-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline;3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline?
The InChIKey is RDULOZWMECLOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2S.C19H16F3N5O3S.C18H13F3N4O2S/c1-3-29(27,28)18-14-7-5-4-6-12(14)11-24-17(18)19-25-15-10-13(20(21,22)23)8-9-16(15)26(19)2;1-4-31(28,29)18-16(24-12-7-10(30-3)5-6-11(12)26-18)17-25-13-8-15(19(20,21)22)23-9-14(13)27(17)2;1-2-28(26,27)14-7-11-5-3-4-6-12(11)24-17(14)13-9-25-10-15(18(19,20)21)22-8-16(25)23-13/h4-11H,3H2,1-2H3;5-9H,4H2,1-3H3;3-10H,2H2,1H3.
What are the key properties of 2-ethylsulfonyl-6-methoxy-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoxaline;4-ethylsulfonyl-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline;3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline?
2-ethylsulfonyl-6-methoxy-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoxaline;4-ethylsulfonyl-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline;3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline has a molecular weight of 1277.25 g/mol, XLogP of 11.76, 10 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-6-methoxy-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoxaline;4-ethylsulfonyl-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline;3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline is sourced from PubChem (CID 160597310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).