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

C19H26FNO2S — CID 58125624

IUPAC6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-fluoro-5H-cyclopenta[b]pyridine
SMILESCC(C)(C)S(=O)(=O)CC1CCC(C2=Cc3nc(F)ccc3C2)CC1
InChIInChI=1S/C19H26FNO2S/c1-19(2,3)24(22,23)12-13-4-6-14(7-5-13)16-10-15-8-9-18(20)21-17(15)11-16/h8-9,11,13-14H,4-7,10,12H2,1-3H3
InChIKeyAXNPCTYDHANJDL-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.18
Rot. Bonds3

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

6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-fluoro-5H-cyclopenta[b]pyridine (PubChem CID 58125624) has the molecular formula C19H26FNO2S and a molecular weight of 351.49 g/mol. Its IUPAC name is 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-fluoro-5H-cyclopenta[b]pyridine.

Molecular Properties

Compound Name6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-fluoro-5H-cyclopenta[b]pyridine
PubChem CID58125624
Molecular FormulaC19H26FNO2S
Molecular Weight351.49 g/mol
Exact Mass351.17
IUPAC Name6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-fluoro-5H-cyclopenta[b]pyridine
SMILESCC(C)(C)S(=O)(=O)CC1CCC(C2=Cc3nc(F)ccc3C2)CC1
InChIInChI=1S/C19H26FNO2S/c1-19(2,3)24(22,23)12-13-4-6-14(7-5-13)16-10-15-8-9-18(20)21-17(15)11-16/h8-9,11,13-14H,4-7,10,12H2,1-3H3
InChIKeyAXNPCTYDHANJDL-UHFFFAOYSA-N
XLogP4.18
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-fluoro-5H-cyclopenta[b]pyridine?
The IUPAC name of 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-fluoro-5H-cyclopenta[b]pyridine (CID 58125624) is 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-fluoro-5H-cyclopenta[b]pyridine.
What is the SMILES notation for 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-fluoro-5H-cyclopenta[b]pyridine?
The canonical SMILES for 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-fluoro-5H-cyclopenta[b]pyridine is CC(C)(C)S(=O)(=O)CC1CCC(C2=Cc3nc(F)ccc3C2)CC1.
What is the InChIKey of 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-fluoro-5H-cyclopenta[b]pyridine?
The InChIKey is AXNPCTYDHANJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FNO2S/c1-19(2,3)24(22,23)12-13-4-6-14(7-5-13)16-10-15-8-9-18(20)21-17(15)11-16/h8-9,11,13-14H,4-7,10,12H2,1-3H3.
What are the key properties of 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-fluoro-5H-cyclopenta[b]pyridine?
6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-fluoro-5H-cyclopenta[b]pyridine has a molecular weight of 351.49 g/mol, XLogP of 4.18, 3 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-fluoro-5H-cyclopenta[b]pyridine is sourced from PubChem (CID 58125624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).