6-chloro-2-[7-chloro-3-(trifluoromethyl)-5H-cyclopenta[b]pyridin-6-yl]-3-ethylsulfonylquinoline;6-chloro-3-ethylsulfonyl-2-[7-fluoro-3-(trifluoromethyl)-5H-cyclopenta[b]pyridin-6-yl]quinoline

C40H26Cl3F7N4O4S2 — CID 158357230

IUPAC6-chloro-2-[7-chloro-3-(trifluoromethyl)-5H-cyclopenta[b]pyridin-6-yl]-3-ethylsulfonylquinoline;6-chloro-3-ethylsulfonyl-2-[7-fluoro-3-(trifluoromethyl)-5H-cyclopenta[b]pyridin-6-yl]quinoline
SMILESCCS(=O)(=O)c1cc2cc(Cl)ccc2nc1C1=C(Cl)c2ncc(C(F)(F)F)cc2C1.CCS(=O)(=O)c1cc2cc(Cl)ccc2nc1C1=C(F)c2ncc(C(F)(F)F)cc2C1
InChIInChI=1S/C20H13Cl2F3N2O2S.C20H13ClF4N2O2S/c2*1-2-30(28,29)16-8-10-6-13(21)3-4-15(10)27-19(16)14-7-11-5-12(20(23,24)25)9-26-18(11)17(14)22/h2*3-6,8-9H,2,7H2,1H3
InChIKeyGTAJGHKNKCJGRS-UHFFFAOYSA-N
MW930.15 g/mol
LogP11.25
Rot. Bonds6

About 6-chloro-2-[7-chloro-3-(trifluoromethyl)-5H-cyclopenta[b]pyridin-6-yl]-3-ethylsulfonylquinoline;6-chloro-3-ethylsulfonyl-2-[7-fluoro-3-(trifluoromethyl)-5H-cyclopenta[b]pyridin-6-yl]quinoline

6-chloro-2-[7-chloro-3-(trifluoromethyl)-5H-cyclopenta[b]pyridin-6-yl]-3-ethylsulfonylquinoline;6-chloro-3-ethylsulfonyl-2-[7-fluoro-3-(trifluoromethyl)-5H-cyclopenta[b]pyridin-6-yl]quinoline (PubChem CID 158357230) has the molecular formula C40H26Cl3F7N4O4S2 and a molecular weight of 930.15 g/mol. Its IUPAC name is 6-chloro-2-[7-chloro-3-(trifluoromethyl)-5H-cyclopenta[b]pyridin-6-yl]-3-ethylsulfonylquinoline;6-chloro-3-ethylsulfonyl-2-[7-fluoro-3-(trifluoromethyl)-5H-cyclopenta[b]pyridin-6-yl]quinoline.

Molecular Properties

Compound Name6-chloro-2-[7-chloro-3-(trifluoromethyl)-5H-cyclopenta[b]pyridin-6-yl]-3-ethylsulfonylquinoline;6-chloro-3-ethylsulfonyl-2-[7-fluoro-3-(trifluoromethyl)-5H-cyclopenta[b]pyridin-6-yl]quinoline
PubChem CID158357230
Molecular FormulaC40H26Cl3F7N4O4S2
Molecular Weight930.15 g/mol
Exact Mass928.03
IUPAC Name6-chloro-2-[7-chloro-3-(trifluoromethyl)-5H-cyclopenta[b]pyridin-6-yl]-3-ethylsulfonylquinoline;6-chloro-3-ethylsulfonyl-2-[7-fluoro-3-(trifluoromethyl)-5H-cyclopenta[b]pyridin-6-yl]quinoline
SMILESCCS(=O)(=O)c1cc2cc(Cl)ccc2nc1C1=C(Cl)c2ncc(C(F)(F)F)cc2C1.CCS(=O)(=O)c1cc2cc(Cl)ccc2nc1C1=C(F)c2ncc(C(F)(F)F)cc2C1
InChIInChI=1S/C20H13Cl2F3N2O2S.C20H13ClF4N2O2S/c2*1-2-30(28,29)16-8-10-6-13(21)3-4-15(10)27-19(16)14-7-11-5-12(20(23,24)25)9-26-18(11)17(14)22/h2*3-6,8-9H,2,7H2,1H3
InChIKeyGTAJGHKNKCJGRS-UHFFFAOYSA-N
XLogP11.25
TPSA119.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.15
LogP ≤ 511.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-chloro-2-[7-chloro-3-(trifluoromethyl)-5H-cyclopenta[b]pyridin-6-yl]-3-ethylsulfonylquinoline;6-chloro-3-ethylsulfonyl-2-[7-fluoro-3-(trifluoromethyl)-5H-cyclopenta[b]pyridin-6-yl]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[7-chloro-3-(trifluoromethyl)-5H-cyclopenta[b]pyridin-6-yl]-3-ethylsulfonylquinoline;6-chloro-3-ethylsulfonyl-2-[7-fluoro-3-(trifluoromethyl)-5H-cyclopenta[b]pyridin-6-yl]quinoline?
The IUPAC name of 6-chloro-2-[7-chloro-3-(trifluoromethyl)-5H-cyclopenta[b]pyridin-6-yl]-3-ethylsulfonylquinoline;6-chloro-3-ethylsulfonyl-2-[7-fluoro-3-(trifluoromethyl)-5H-cyclopenta[b]pyridin-6-yl]quinoline (CID 158357230) is 6-chloro-2-[7-chloro-3-(trifluoromethyl)-5H-cyclopenta[b]pyridin-6-yl]-3-ethylsulfonylquinoline;6-chloro-3-ethylsulfonyl-2-[7-fluoro-3-(trifluoromethyl)-5H-cyclopenta[b]pyridin-6-yl]quinoline.
What is the SMILES notation for 6-chloro-2-[7-chloro-3-(trifluoromethyl)-5H-cyclopenta[b]pyridin-6-yl]-3-ethylsulfonylquinoline;6-chloro-3-ethylsulfonyl-2-[7-fluoro-3-(trifluoromethyl)-5H-cyclopenta[b]pyridin-6-yl]quinoline?
The canonical SMILES for 6-chloro-2-[7-chloro-3-(trifluoromethyl)-5H-cyclopenta[b]pyridin-6-yl]-3-ethylsulfonylquinoline;6-chloro-3-ethylsulfonyl-2-[7-fluoro-3-(trifluoromethyl)-5H-cyclopenta[b]pyridin-6-yl]quinoline is CCS(=O)(=O)c1cc2cc(Cl)ccc2nc1C1=C(Cl)c2ncc(C(F)(F)F)cc2C1.CCS(=O)(=O)c1cc2cc(Cl)ccc2nc1C1=C(F)c2ncc(C(F)(F)F)cc2C1.
What is the InChIKey of 6-chloro-2-[7-chloro-3-(trifluoromethyl)-5H-cyclopenta[b]pyridin-6-yl]-3-ethylsulfonylquinoline;6-chloro-3-ethylsulfonyl-2-[7-fluoro-3-(trifluoromethyl)-5H-cyclopenta[b]pyridin-6-yl]quinoline?
The InChIKey is GTAJGHKNKCJGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2F3N2O2S.C20H13ClF4N2O2S/c2*1-2-30(28,29)16-8-10-6-13(21)3-4-15(10)27-19(16)14-7-11-5-12(20(23,24)25)9-26-18(11)17(14)22/h2*3-6,8-9H,2,7H2,1H3.
What are the key properties of 6-chloro-2-[7-chloro-3-(trifluoromethyl)-5H-cyclopenta[b]pyridin-6-yl]-3-ethylsulfonylquinoline;6-chloro-3-ethylsulfonyl-2-[7-fluoro-3-(trifluoromethyl)-5H-cyclopenta[b]pyridin-6-yl]quinoline?
6-chloro-2-[7-chloro-3-(trifluoromethyl)-5H-cyclopenta[b]pyridin-6-yl]-3-ethylsulfonylquinoline;6-chloro-3-ethylsulfonyl-2-[7-fluoro-3-(trifluoromethyl)-5H-cyclopenta[b]pyridin-6-yl]quinoline has a molecular weight of 930.15 g/mol, XLogP of 11.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[7-chloro-3-(trifluoromethyl)-5H-cyclopenta[b]pyridin-6-yl]-3-ethylsulfonylquinoline;6-chloro-3-ethylsulfonyl-2-[7-fluoro-3-(trifluoromethyl)-5H-cyclopenta[b]pyridin-6-yl]quinoline is sourced from PubChem (CID 158357230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).