2-cyclopentyloxy-4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanyl-5-methylpyridine

C23H29BFNO3S — CID 150889925

About 2-cyclopentyloxy-4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanyl-5-methylpyridine

2-cyclopentyloxy-4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanyl-5-methylpyridine (PubChem CID 150889925) has the molecular formula C23H29BFNO3S and a molecular weight of 429.37 g/mol. Its IUPAC name is 2-cyclopentyloxy-4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanyl-5-methylpyridine.

Molecular Properties

• Compound Name: 2-cyclopentyloxy-4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanyl-5-methylpyridine
• PubChem CID: 150889925
• Molecular Formula: C23H29BFNO3S
• Molecular Weight: 429.37 g/mol
• Exact Mass: 429.19
• IUPAC Name: 2-cyclopentyloxy-4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanyl-5-methylpyridine
• SMILES: Cc1cnc(OC2CCCC2)cc1Sc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F
• InChI: InChI=1S/C23H29BFNO3S/c1-15-14-26-21(27-17-8-6-7-9-17)13-20(15)30-19-11-10-16(12-18(19)25)24-28-22(2,3)23(4,5)29-24/h10-14,17H,6-9H2,1-5H3
• InChIKey: KXUPMBPYROUEHC-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 40.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.37
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyloxy-4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanyl-5-methylpyridine?

The IUPAC name of 2-cyclopentyloxy-4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanyl-5-methylpyridine (CID 150889925) is 2-cyclopentyloxy-4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanyl-5-methylpyridine.

What is the SMILES notation for 2-cyclopentyloxy-4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanyl-5-methylpyridine?

The canonical SMILES for 2-cyclopentyloxy-4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanyl-5-methylpyridine is Cc1cnc(OC2CCCC2)cc1Sc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F.

What is the InChIKey of 2-cyclopentyloxy-4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanyl-5-methylpyridine?

The InChIKey is KXUPMBPYROUEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BFNO3S/c1-15-14-26-21(27-17-8-6-7-9-17)13-20(15)30-19-11-10-16(12-18(19)25)24-28-22(2,3)23(4,5)29-24/h10-14,17H,6-9H2,1-5H3.

What are the key properties of 2-cyclopentyloxy-4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanyl-5-methylpyridine?

2-cyclopentyloxy-4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanyl-5-methylpyridine has a molecular weight of 429.37 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopentyloxy-4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanyl-5-methylpyridine is sourced from PubChem (CID 150889925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).