6-(3-ethylsulfanyl-5-iodo-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine

C32H24F6I2N4S2 — CID 159155649

IUPAC6-(3-ethylsulfanyl-5-iodo-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine
SMILESCCSc1cc(I)cnc1C1=Cc2ncc(C(F)(F)F)cc2C1.CCSc1cc(I)cnc1C1=Cc2ncc(C(F)(F)F)cc2C1
InChIInChI=1S/2C16H12F3IN2S/c2*1-2-23-14-6-12(20)8-22-15(14)10-3-9-4-11(16(17,18)19)7-21-13(9)5-10/h2*4-8H,2-3H2,1H3
InChIKeyKJVYIGIBXCPTRA-UHFFFAOYSA-N
MW896.50 g/mol
LogP10.62
Rot. Bonds6

About 6-(3-ethylsulfanyl-5-iodo-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine

6-(3-ethylsulfanyl-5-iodo-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine (PubChem CID 159155649) has the molecular formula C32H24F6I2N4S2 and a molecular weight of 896.50 g/mol. Its IUPAC name is 6-(3-ethylsulfanyl-5-iodo-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine.

Molecular Properties

Compound Name6-(3-ethylsulfanyl-5-iodo-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine
PubChem CID159155649
Molecular FormulaC32H24F6I2N4S2
Molecular Weight896.50 g/mol
Exact Mass895.94
IUPAC Name6-(3-ethylsulfanyl-5-iodo-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine
SMILESCCSc1cc(I)cnc1C1=Cc2ncc(C(F)(F)F)cc2C1.CCSc1cc(I)cnc1C1=Cc2ncc(C(F)(F)F)cc2C1
InChIInChI=1S/2C16H12F3IN2S/c2*1-2-23-14-6-12(20)8-22-15(14)10-3-9-4-11(16(17,18)19)7-21-13(9)5-10/h2*4-8H,2-3H2,1H3
InChIKeyKJVYIGIBXCPTRA-UHFFFAOYSA-N
XLogP10.62
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.50
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-ethylsulfanyl-5-iodo-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine?
The IUPAC name of 6-(3-ethylsulfanyl-5-iodo-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine (CID 159155649) is 6-(3-ethylsulfanyl-5-iodo-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine.
What is the SMILES notation for 6-(3-ethylsulfanyl-5-iodo-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine?
The canonical SMILES for 6-(3-ethylsulfanyl-5-iodo-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine is CCSc1cc(I)cnc1C1=Cc2ncc(C(F)(F)F)cc2C1.CCSc1cc(I)cnc1C1=Cc2ncc(C(F)(F)F)cc2C1.
What is the InChIKey of 6-(3-ethylsulfanyl-5-iodo-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine?
The InChIKey is KJVYIGIBXCPTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H12F3IN2S/c2*1-2-23-14-6-12(20)8-22-15(14)10-3-9-4-11(16(17,18)19)7-21-13(9)5-10/h2*4-8H,2-3H2,1H3.
What are the key properties of 6-(3-ethylsulfanyl-5-iodo-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine?
6-(3-ethylsulfanyl-5-iodo-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine has a molecular weight of 896.50 g/mol, XLogP of 10.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethylsulfanyl-5-iodo-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine is sourced from PubChem (CID 159155649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).