6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(2-fluorophenyl)-5H-cyclopenta[b]pyridine

C25H30FNO2S — CID 58125746

IUPAC6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(2-fluorophenyl)-5H-cyclopenta[b]pyridine
SMILESCC(C)(C)S(=O)(=O)CC1CCC(C2=Cc3nc(-c4ccccc4F)ccc3C2)CC1
InChIInChI=1S/C25H30FNO2S/c1-25(2,3)30(28,29)16-17-8-10-18(11-9-17)20-14-19-12-13-23(27-24(19)15-20)21-6-4-5-7-22(21)26/h4-7,12-13,15,17-18H,8-11,14,16H2,1-3H3
InChIKeyQGYNWMALTFTGGJ-UHFFFAOYSA-N
MW427.59 g/mol
LogP5.85
Rot. Bonds4

About 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(2-fluorophenyl)-5H-cyclopenta[b]pyridine

6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(2-fluorophenyl)-5H-cyclopenta[b]pyridine (PubChem CID 58125746) has the molecular formula C25H30FNO2S and a molecular weight of 427.59 g/mol. Its IUPAC name is 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(2-fluorophenyl)-5H-cyclopenta[b]pyridine.

Molecular Properties

Compound Name6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(2-fluorophenyl)-5H-cyclopenta[b]pyridine
PubChem CID58125746
Molecular FormulaC25H30FNO2S
Molecular Weight427.59 g/mol
Exact Mass427.20
IUPAC Name6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(2-fluorophenyl)-5H-cyclopenta[b]pyridine
SMILESCC(C)(C)S(=O)(=O)CC1CCC(C2=Cc3nc(-c4ccccc4F)ccc3C2)CC1
InChIInChI=1S/C25H30FNO2S/c1-25(2,3)30(28,29)16-17-8-10-18(11-9-17)20-14-19-12-13-23(27-24(19)15-20)21-6-4-5-7-22(21)26/h4-7,12-13,15,17-18H,8-11,14,16H2,1-3H3
InChIKeyQGYNWMALTFTGGJ-UHFFFAOYSA-N
XLogP5.85
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(2-fluorophenyl)-5H-cyclopenta[b]pyridine?
The IUPAC name of 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(2-fluorophenyl)-5H-cyclopenta[b]pyridine (CID 58125746) is 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(2-fluorophenyl)-5H-cyclopenta[b]pyridine.
What is the SMILES notation for 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(2-fluorophenyl)-5H-cyclopenta[b]pyridine?
The canonical SMILES for 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(2-fluorophenyl)-5H-cyclopenta[b]pyridine is CC(C)(C)S(=O)(=O)CC1CCC(C2=Cc3nc(-c4ccccc4F)ccc3C2)CC1.
What is the InChIKey of 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(2-fluorophenyl)-5H-cyclopenta[b]pyridine?
The InChIKey is QGYNWMALTFTGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FNO2S/c1-25(2,3)30(28,29)16-17-8-10-18(11-9-17)20-14-19-12-13-23(27-24(19)15-20)21-6-4-5-7-22(21)26/h4-7,12-13,15,17-18H,8-11,14,16H2,1-3H3.
What are the key properties of 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(2-fluorophenyl)-5H-cyclopenta[b]pyridine?
6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(2-fluorophenyl)-5H-cyclopenta[b]pyridine has a molecular weight of 427.59 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(2-fluorophenyl)-5H-cyclopenta[b]pyridine is sourced from PubChem (CID 58125746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).