6-(3-ethylsulfanyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine;2-(3-ethylsulfinyl-5-methyl-2-pyridinyl)-3,3-difluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine;2-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3,3-difluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine

C49H39F13N8O3S3 — CID 158055935

IUPAC6-(3-ethylsulfanyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine;2-(3-ethylsulfinyl-5-methyl-2-pyridinyl)-3,3-difluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine;2-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3,3-difluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine
SMILESCCS(=O)(=O)c1cc(C)cnc1C1=Nc2cc(C(F)(F)F)cnc2C1(F)F.CCS(=O)c1cc(C)cnc1C1=Nc2cc(C(F)(F)F)cnc2C1(F)F.CCSc1cc(C)cnc1C1=Cc2ncc(C(F)(F)F)cc2C1
InChIInChI=1S/C17H15F3N2S.C16H12F5N3O2S.C16H12F5N3OS/c1-3-23-15-4-10(2)8-22-16(15)12-5-11-6-13(17(18,19)20)9-21-14(11)7-12;1-3-27(25,26)11-4-8(2)6-22-12(11)14-15(17,18)13-10(24-14)5-9(7-23-13)16(19,20)21;1-3-26(25)11-4-8(2)6-22-12(11)14-15(17,18)13-10(24-14)5-9(7-23-13)16(19,20)21/h4,6-9H,3,5H2,1-2H3;4-7H,3H2,1-2H3;4-7H,3H2,1-2H3
InChIKeyFKBAOIAEGBLUOW-UHFFFAOYSA-N
MW1131.08 g/mol
LogP12.99
Rot. Bonds9

About 6-(3-ethylsulfanyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine;2-(3-ethylsulfinyl-5-methyl-2-pyridinyl)-3,3-difluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine;2-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3,3-difluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine

6-(3-ethylsulfanyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine;2-(3-ethylsulfinyl-5-methyl-2-pyridinyl)-3,3-difluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine;2-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3,3-difluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine (PubChem CID 158055935) has the molecular formula C49H39F13N8O3S3 and a molecular weight of 1131.08 g/mol. Its IUPAC name is 6-(3-ethylsulfanyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine;2-(3-ethylsulfinyl-5-methyl-2-pyridinyl)-3,3-difluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine;2-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3,3-difluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name6-(3-ethylsulfanyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine;2-(3-ethylsulfinyl-5-methyl-2-pyridinyl)-3,3-difluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine;2-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3,3-difluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine
PubChem CID158055935
Molecular FormulaC49H39F13N8O3S3
Molecular Weight1131.08 g/mol
Exact Mass1130.21
IUPAC Name6-(3-ethylsulfanyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine;2-(3-ethylsulfinyl-5-methyl-2-pyridinyl)-3,3-difluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine;2-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3,3-difluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine
SMILESCCS(=O)(=O)c1cc(C)cnc1C1=Nc2cc(C(F)(F)F)cnc2C1(F)F.CCS(=O)c1cc(C)cnc1C1=Nc2cc(C(F)(F)F)cnc2C1(F)F.CCSc1cc(C)cnc1C1=Cc2ncc(C(F)(F)F)cc2C1
InChIInChI=1S/C17H15F3N2S.C16H12F5N3O2S.C16H12F5N3OS/c1-3-23-15-4-10(2)8-22-16(15)12-5-11-6-13(17(18,19)20)9-21-14(11)7-12;1-3-27(25,26)11-4-8(2)6-22-12(11)14-15(17,18)13-10(24-14)5-9(7-23-13)16(19,20)21;1-3-26(25)11-4-8(2)6-22-12(11)14-15(17,18)13-10(24-14)5-9(7-23-13)16(19,20)21/h4,6-9H,3,5H2,1-2H3;4-7H,3H2,1-2H3;4-7H,3H2,1-2H3
InChIKeyFKBAOIAEGBLUOW-UHFFFAOYSA-N
XLogP12.99
TPSA153.27 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001131.08
LogP ≤ 512.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 6-(3-ethylsulfanyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine;2-(3-ethylsulfinyl-5-methyl-2-pyridinyl)-3,3-difluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine;2-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3,3-difluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3-ethylsulfanyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine;2-(3-ethylsulfinyl-5-methyl-2-pyridinyl)-3,3-difluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine;2-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3,3-difluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine?
The IUPAC name of 6-(3-ethylsulfanyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine;2-(3-ethylsulfinyl-5-methyl-2-pyridinyl)-3,3-difluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine;2-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3,3-difluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine (CID 158055935) is 6-(3-ethylsulfanyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine;2-(3-ethylsulfinyl-5-methyl-2-pyridinyl)-3,3-difluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine;2-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3,3-difluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 6-(3-ethylsulfanyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine;2-(3-ethylsulfinyl-5-methyl-2-pyridinyl)-3,3-difluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine;2-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3,3-difluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine?
The canonical SMILES for 6-(3-ethylsulfanyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine;2-(3-ethylsulfinyl-5-methyl-2-pyridinyl)-3,3-difluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine;2-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3,3-difluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine is CCS(=O)(=O)c1cc(C)cnc1C1=Nc2cc(C(F)(F)F)cnc2C1(F)F.CCS(=O)c1cc(C)cnc1C1=Nc2cc(C(F)(F)F)cnc2C1(F)F.CCSc1cc(C)cnc1C1=Cc2ncc(C(F)(F)F)cc2C1.
What is the InChIKey of 6-(3-ethylsulfanyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine;2-(3-ethylsulfinyl-5-methyl-2-pyridinyl)-3,3-difluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine;2-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3,3-difluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine?
The InChIKey is FKBAOIAEGBLUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2S.C16H12F5N3O2S.C16H12F5N3OS/c1-3-23-15-4-10(2)8-22-16(15)12-5-11-6-13(17(18,19)20)9-21-14(11)7-12;1-3-27(25,26)11-4-8(2)6-22-12(11)14-15(17,18)13-10(24-14)5-9(7-23-13)16(19,20)21;1-3-26(25)11-4-8(2)6-22-12(11)14-15(17,18)13-10(24-14)5-9(7-23-13)16(19,20)21/h4,6-9H,3,5H2,1-2H3;4-7H,3H2,1-2H3;4-7H,3H2,1-2H3.
What are the key properties of 6-(3-ethylsulfanyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine;2-(3-ethylsulfinyl-5-methyl-2-pyridinyl)-3,3-difluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine;2-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3,3-difluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine?
6-(3-ethylsulfanyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine;2-(3-ethylsulfinyl-5-methyl-2-pyridinyl)-3,3-difluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine;2-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3,3-difluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine has a molecular weight of 1131.08 g/mol, XLogP of 12.99, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethylsulfanyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine;2-(3-ethylsulfinyl-5-methyl-2-pyridinyl)-3,3-difluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine;2-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3,3-difluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 158055935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).