6-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine

C44H32F8N4O4S2 — CID 161273699

IUPAC6-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine
SMILESCCS(=O)(=O)c1cc(-c2ccc(F)cc2)cnc1C1=Cc2ncc(C(F)(F)F)cc2C1.CCS(=O)(=O)c1cc(-c2ccc(F)cc2)cnc1C1=Cc2ncc(C(F)(F)F)cc2C1
InChIInChI=1S/2C22H16F4N2O2S/c2*1-2-31(29,30)20-10-16(13-3-5-18(23)6-4-13)11-28-21(20)15-7-14-8-17(22(24,25)26)12-27-19(14)9-15/h2*3-6,8-12H,2,7H2,1H3
InChIKeyVEDUERNWIBCORX-UHFFFAOYSA-N
MW896.88 g/mol
LogP10.38
Rot. Bonds8

About 6-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine

6-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine (PubChem CID 161273699) has the molecular formula C44H32F8N4O4S2 and a molecular weight of 896.88 g/mol. Its IUPAC name is 6-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine.

Molecular Properties

Compound Name6-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine
PubChem CID161273699
Molecular FormulaC44H32F8N4O4S2
Molecular Weight896.88 g/mol
Exact Mass896.17
IUPAC Name6-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine
SMILESCCS(=O)(=O)c1cc(-c2ccc(F)cc2)cnc1C1=Cc2ncc(C(F)(F)F)cc2C1.CCS(=O)(=O)c1cc(-c2ccc(F)cc2)cnc1C1=Cc2ncc(C(F)(F)F)cc2C1
InChIInChI=1S/2C22H16F4N2O2S/c2*1-2-31(29,30)20-10-16(13-3-5-18(23)6-4-13)11-28-21(20)15-7-14-8-17(22(24,25)26)12-27-19(14)9-15/h2*3-6,8-12H,2,7H2,1H3
InChIKeyVEDUERNWIBCORX-UHFFFAOYSA-N
XLogP10.38
TPSA119.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.88
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine?
The IUPAC name of 6-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine (CID 161273699) is 6-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine.
What is the SMILES notation for 6-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine?
The canonical SMILES for 6-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine is CCS(=O)(=O)c1cc(-c2ccc(F)cc2)cnc1C1=Cc2ncc(C(F)(F)F)cc2C1.CCS(=O)(=O)c1cc(-c2ccc(F)cc2)cnc1C1=Cc2ncc(C(F)(F)F)cc2C1.
What is the InChIKey of 6-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine?
The InChIKey is VEDUERNWIBCORX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H16F4N2O2S/c2*1-2-31(29,30)20-10-16(13-3-5-18(23)6-4-13)11-28-21(20)15-7-14-8-17(22(24,25)26)12-27-19(14)9-15/h2*3-6,8-12H,2,7H2,1H3.
What are the key properties of 6-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine?
6-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine has a molecular weight of 896.88 g/mol, XLogP of 10.38, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine is sourced from PubChem (CID 161273699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).