5-chloro-3-ethyl-2-[1-[4-[2-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]cycloheptyl]ethyl]pyridine

C28H37ClFNO3S — CID 123327051

IUPAC5-chloro-3-ethyl-2-[1-[4-[2-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]cycloheptyl]ethyl]pyridine
SMILESCCc1cc(Cl)cnc1C(C)C1CCCC(C2CC2CCOc2ccc(S(C)(=O)=O)c(F)c2)CC1
InChIInChI=1S/C28H37ClFNO3S/c1-4-19-14-23(29)17-31-28(19)18(2)20-6-5-7-21(9-8-20)25-15-22(25)12-13-34-24-10-11-27(26(30)16-24)35(3,32)33/h10-11,14,16-18,20-22,25H,4-9,12-13,15H2,1-3H3
InChIKeyUWVSBDSOXQORJL-UHFFFAOYSA-N
MW522.13 g/mol
LogP7.25
Rot. Bonds9

About 5-chloro-3-ethyl-2-[1-[4-[2-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]cycloheptyl]ethyl]pyridine

5-chloro-3-ethyl-2-[1-[4-[2-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]cycloheptyl]ethyl]pyridine (PubChem CID 123327051) has the molecular formula C28H37ClFNO3S and a molecular weight of 522.13 g/mol. Its IUPAC name is 5-chloro-3-ethyl-2-[1-[4-[2-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]cycloheptyl]ethyl]pyridine.

Molecular Properties

Compound Name5-chloro-3-ethyl-2-[1-[4-[2-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]cycloheptyl]ethyl]pyridine
PubChem CID123327051
Molecular FormulaC28H37ClFNO3S
Molecular Weight522.13 g/mol
Exact Mass521.22
IUPAC Name5-chloro-3-ethyl-2-[1-[4-[2-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]cycloheptyl]ethyl]pyridine
SMILESCCc1cc(Cl)cnc1C(C)C1CCCC(C2CC2CCOc2ccc(S(C)(=O)=O)c(F)c2)CC1
InChIInChI=1S/C28H37ClFNO3S/c1-4-19-14-23(29)17-31-28(19)18(2)20-6-5-7-21(9-8-20)25-15-22(25)12-13-34-24-10-11-27(26(30)16-24)35(3,32)33/h10-11,14,16-18,20-22,25H,4-9,12-13,15H2,1-3H3
InChIKeyUWVSBDSOXQORJL-UHFFFAOYSA-N
XLogP7.25
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.13
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-chloro-3-ethyl-2-[1-[4-[2-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]cycloheptyl]ethyl]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-ethyl-2-[1-[4-[2-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]cycloheptyl]ethyl]pyridine?
The IUPAC name of 5-chloro-3-ethyl-2-[1-[4-[2-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]cycloheptyl]ethyl]pyridine (CID 123327051) is 5-chloro-3-ethyl-2-[1-[4-[2-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]cycloheptyl]ethyl]pyridine.
What is the SMILES notation for 5-chloro-3-ethyl-2-[1-[4-[2-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]cycloheptyl]ethyl]pyridine?
The canonical SMILES for 5-chloro-3-ethyl-2-[1-[4-[2-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]cycloheptyl]ethyl]pyridine is CCc1cc(Cl)cnc1C(C)C1CCCC(C2CC2CCOc2ccc(S(C)(=O)=O)c(F)c2)CC1.
What is the InChIKey of 5-chloro-3-ethyl-2-[1-[4-[2-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]cycloheptyl]ethyl]pyridine?
The InChIKey is UWVSBDSOXQORJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClFNO3S/c1-4-19-14-23(29)17-31-28(19)18(2)20-6-5-7-21(9-8-20)25-15-22(25)12-13-34-24-10-11-27(26(30)16-24)35(3,32)33/h10-11,14,16-18,20-22,25H,4-9,12-13,15H2,1-3H3.
What are the key properties of 5-chloro-3-ethyl-2-[1-[4-[2-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]cycloheptyl]ethyl]pyridine?
5-chloro-3-ethyl-2-[1-[4-[2-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]cycloheptyl]ethyl]pyridine has a molecular weight of 522.13 g/mol, XLogP of 7.25, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-ethyl-2-[1-[4-[2-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]cycloheptyl]ethyl]pyridine is sourced from PubChem (CID 123327051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).