3-ethylsulfonyl-2-(7-fluoro-3-methyl-5H-cyclopenta[b]pyridin-6-yl)-7-(trifluoromethyl)imidazo[1,2-a]pyridine;2-[3-ethyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-3-fluoro-4,6-dimethylpyrrolo[3,2-b]pyridine;sulfur dioxide

C38H31F8N7O4S2 — CID 157270256

IUPAC3-ethylsulfonyl-2-(7-fluoro-3-methyl-5H-cyclopenta[b]pyridin-6-yl)-7-(trifluoromethyl)imidazo[1,2-a]pyridine;2-[3-ethyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-3-fluoro-4,6-dimethylpyrrolo[3,2-b]pyridine;sulfur dioxide
SMILESCCS(=O)(=O)c1c(C2=C(F)c3ncc(C)cc3C2)nc2cc(C(F)(F)F)ccn12.CCc1c(-c2nc3cc(C)cn(C)c-3c2F)nc2cc(C(F)(F)F)ccn12.O=S=O
InChIInChI=1S/C19H16F4N4.C19H15F4N3O2S.O2S/c1-4-13-16(25-14-8-11(19(21,22)23)5-6-27(13)14)17-15(20)18-12(24-17)7-10(2)9-26(18)3;1-3-29(27,28)18-17(13-7-11-6-10(2)9-24-16(11)15(13)20)25-14-8-12(19(21,22)23)4-5-26(14)18;1-3-2/h5-9H,4H2,1-3H3;4-6,8-9H,3,7H2,1-2H3;
InChIKeyAYLJGZCMWXWSBJ-UHFFFAOYSA-N
MW865.83 g/mol
LogP8.44
Rot. Bonds5

About 3-ethylsulfonyl-2-(7-fluoro-3-methyl-5H-cyclopenta[b]pyridin-6-yl)-7-(trifluoromethyl)imidazo[1,2-a]pyridine;2-[3-ethyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-3-fluoro-4,6-dimethylpyrrolo[3,2-b]pyridine;sulfur dioxide

3-ethylsulfonyl-2-(7-fluoro-3-methyl-5H-cyclopenta[b]pyridin-6-yl)-7-(trifluoromethyl)imidazo[1,2-a]pyridine;2-[3-ethyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-3-fluoro-4,6-dimethylpyrrolo[3,2-b]pyridine;sulfur dioxide (PubChem CID 157270256) has the molecular formula C38H31F8N7O4S2 and a molecular weight of 865.83 g/mol. Its IUPAC name is 3-ethylsulfonyl-2-(7-fluoro-3-methyl-5H-cyclopenta[b]pyridin-6-yl)-7-(trifluoromethyl)imidazo[1,2-a]pyridine;2-[3-ethyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-3-fluoro-4,6-dimethylpyrrolo[3,2-b]pyridine;sulfur dioxide.

Molecular Properties

Compound Name3-ethylsulfonyl-2-(7-fluoro-3-methyl-5H-cyclopenta[b]pyridin-6-yl)-7-(trifluoromethyl)imidazo[1,2-a]pyridine;2-[3-ethyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-3-fluoro-4,6-dimethylpyrrolo[3,2-b]pyridine;sulfur dioxide
PubChem CID157270256
Molecular FormulaC38H31F8N7O4S2
Molecular Weight865.83 g/mol
Exact Mass865.18
IUPAC Name3-ethylsulfonyl-2-(7-fluoro-3-methyl-5H-cyclopenta[b]pyridin-6-yl)-7-(trifluoromethyl)imidazo[1,2-a]pyridine;2-[3-ethyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-3-fluoro-4,6-dimethylpyrrolo[3,2-b]pyridine;sulfur dioxide
SMILESCCS(=O)(=O)c1c(C2=C(F)c3ncc(C)cc3C2)nc2cc(C(F)(F)F)ccn12.CCc1c(-c2nc3cc(C)cn(C)c-3c2F)nc2cc(C(F)(F)F)ccn12.O=S=O
InChIInChI=1S/C19H16F4N4.C19H15F4N3O2S.O2S/c1-4-13-16(25-14-8-11(19(21,22)23)5-6-27(13)14)17-15(20)18-12(24-17)7-10(2)9-26(18)3;1-3-29(27,28)18-17(13-7-11-6-10(2)9-24-16(11)15(13)20)25-14-8-12(19(21,22)23)4-5-26(14)18;1-3-2/h5-9H,4H2,1-3H3;4-6,8-9H,3,7H2,1-2H3;
InChIKeyAYLJGZCMWXWSBJ-UHFFFAOYSA-N
XLogP8.44
TPSA133.59 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.83
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 3-ethylsulfonyl-2-(7-fluoro-3-methyl-5H-cyclopenta[b]pyridin-6-yl)-7-(trifluoromethyl)imidazo[1,2-a]pyridine;2-[3-ethyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-3-fluoro-4,6-dimethylpyrrolo[3,2-b]pyridine;sulfur dioxide with MolForge

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Related Compounds

US9670204, 87 N-(6-(1-(3-(dimethylamino)propyl-sulfonyl)piperidin-4-yl)-2-ethylimidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methylthiazol-2-amine
CID 90446642
N-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}benzenesulfonamide
CID 44444869
US9670204, 80 N-(2-ethyl-6-(1-(methylsulfonyl)piperidin-4-yl)imidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methylthiazol-2-amine
CID 78426289
US9670204, 100 4-(2,4-difluorophenyl)-N-(2-ethyl-6-(1-(methylsulfonyl)piperidin-4-yl)imidazo[1,2-a]pyridin-3-yl)-N-methylthiazol-2-amine
CID 78426572
US9670204, 83 4-(3,4-difluorophenyl)-N-(2-ethyl-6-(1-(methylsulfonyl)piperidin-4-yl)imidazo[1,2-a]pyridin-3-yl)-N-methylthiazol-2-amine
CID 78428038
US9670204, 84 N-(2-ethyl-6-(1-(methylsulfonyl)piperidin-4-yl)imidazo[1,2-a]pyridin-3-yl)-N-methyl-4-(4-(trifluoromethyl)phenyl)thiazol-2-amine
CID 90420330
US9670204, 89 N-(2-ethyl-6-(1-(3-(pyrrolidin-1-yl)propylsulfonyl)piperidin-4-yl)imidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methylthiazol-2-amine
CID 78426434
US9670204, 56 N-(6-(4-(3-(dimethylamino)propyl-sulfonyl)piperazin-1-yl)-2-ethylimidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methylthiazol-2-amine
CID 90420460
US9670204, 54 N-(2-ethyl-6-(4-(methylsulfonyl)piperazin-1-yl)imidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methylthiazol-2-amine
CID 90420666
US9670204, 57 N-(2-ethyl-6-(4-(3-(pyrrolidin-1-yl)propylsulfonyl)piperazin-1-yl)imidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methylthiazol-2-amine
CID 90446573
US9670204, 182 4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)-thiomorpholine1,1-dioxide
CID 90446897
US20230295159, Example 19
CID 166933666

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-2-(7-fluoro-3-methyl-5H-cyclopenta[b]pyridin-6-yl)-7-(trifluoromethyl)imidazo[1,2-a]pyridine;2-[3-ethyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-3-fluoro-4,6-dimethylpyrrolo[3,2-b]pyridine;sulfur dioxide?
The IUPAC name of 3-ethylsulfonyl-2-(7-fluoro-3-methyl-5H-cyclopenta[b]pyridin-6-yl)-7-(trifluoromethyl)imidazo[1,2-a]pyridine;2-[3-ethyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-3-fluoro-4,6-dimethylpyrrolo[3,2-b]pyridine;sulfur dioxide (CID 157270256) is 3-ethylsulfonyl-2-(7-fluoro-3-methyl-5H-cyclopenta[b]pyridin-6-yl)-7-(trifluoromethyl)imidazo[1,2-a]pyridine;2-[3-ethyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-3-fluoro-4,6-dimethylpyrrolo[3,2-b]pyridine;sulfur dioxide.
What is the SMILES notation for 3-ethylsulfonyl-2-(7-fluoro-3-methyl-5H-cyclopenta[b]pyridin-6-yl)-7-(trifluoromethyl)imidazo[1,2-a]pyridine;2-[3-ethyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-3-fluoro-4,6-dimethylpyrrolo[3,2-b]pyridine;sulfur dioxide?
The canonical SMILES for 3-ethylsulfonyl-2-(7-fluoro-3-methyl-5H-cyclopenta[b]pyridin-6-yl)-7-(trifluoromethyl)imidazo[1,2-a]pyridine;2-[3-ethyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-3-fluoro-4,6-dimethylpyrrolo[3,2-b]pyridine;sulfur dioxide is CCS(=O)(=O)c1c(C2=C(F)c3ncc(C)cc3C2)nc2cc(C(F)(F)F)ccn12.CCc1c(-c2nc3cc(C)cn(C)c-3c2F)nc2cc(C(F)(F)F)ccn12.O=S=O.
What is the InChIKey of 3-ethylsulfonyl-2-(7-fluoro-3-methyl-5H-cyclopenta[b]pyridin-6-yl)-7-(trifluoromethyl)imidazo[1,2-a]pyridine;2-[3-ethyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-3-fluoro-4,6-dimethylpyrrolo[3,2-b]pyridine;sulfur dioxide?
The InChIKey is AYLJGZCMWXWSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N4.C19H15F4N3O2S.O2S/c1-4-13-16(25-14-8-11(19(21,22)23)5-6-27(13)14)17-15(20)18-12(24-17)7-10(2)9-26(18)3;1-3-29(27,28)18-17(13-7-11-6-10(2)9-24-16(11)15(13)20)25-14-8-12(19(21,22)23)4-5-26(14)18;1-3-2/h5-9H,4H2,1-3H3;4-6,8-9H,3,7H2,1-2H3;.
What are the key properties of 3-ethylsulfonyl-2-(7-fluoro-3-methyl-5H-cyclopenta[b]pyridin-6-yl)-7-(trifluoromethyl)imidazo[1,2-a]pyridine;2-[3-ethyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-3-fluoro-4,6-dimethylpyrrolo[3,2-b]pyridine;sulfur dioxide?
3-ethylsulfonyl-2-(7-fluoro-3-methyl-5H-cyclopenta[b]pyridin-6-yl)-7-(trifluoromethyl)imidazo[1,2-a]pyridine;2-[3-ethyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-3-fluoro-4,6-dimethylpyrrolo[3,2-b]pyridine;sulfur dioxide has a molecular weight of 865.83 g/mol, XLogP of 8.44, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-2-(7-fluoro-3-methyl-5H-cyclopenta[b]pyridin-6-yl)-7-(trifluoromethyl)imidazo[1,2-a]pyridine;2-[3-ethyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-3-fluoro-4,6-dimethylpyrrolo[3,2-b]pyridine;sulfur dioxide is sourced from PubChem (CID 157270256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).