3-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-2,4-difluorophenyl]-2,4-dimethyl-6-(3-methylsulfonylpropoxy)pyridine

C28H29F2NO4S — CID 144870885

About 3-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-2,4-difluorophenyl]-2,4-dimethyl-6-(3-methylsulfonylpropoxy)pyridine

3-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-2,4-difluorophenyl]-2,4-dimethyl-6-(3-methylsulfonylpropoxy)pyridine (PubChem CID 144870885) has the molecular formula C28H29F2NO4S and a molecular weight of 513.61 g/mol. Its IUPAC name is 3-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-2,4-difluorophenyl]-2,4-dimethyl-6-(3-methylsulfonylpropoxy)pyridine.

Molecular Properties

• Compound Name: 3-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-2,4-difluorophenyl]-2,4-dimethyl-6-(3-methylsulfonylpropoxy)pyridine
• PubChem CID: 144870885
• Molecular Formula: C28H29F2NO4S
• Molecular Weight: 513.61 g/mol
• Exact Mass: 513.18
• IUPAC Name: 3-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-2,4-difluorophenyl]-2,4-dimethyl-6-(3-methylsulfonylpropoxy)pyridine
• SMILES: Cc1cc(OCCCS(C)(=O)=O)nc(C)c1-c1ccc(F)c(COc2ccc3c(c2)CC2CC32)c1F
• InChI: InChI=1S/C28H29F2NO4S/c1-16-11-26(34-9-4-10-36(3,32)33)31-17(2)27(16)22-7-8-25(29)24(28(22)30)15-35-20-5-6-21-18(13-20)12-19-14-23(19)21/h5-8,11,13,19,23H,4,9-10,12,14-15H2,1-3H3
• InChIKey: MLNHNMDHSPLBNP-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 65.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.61
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-2,4-difluorophenyl]-2,4-dimethyl-6-(3-methylsulfonylpropoxy)pyridine?

The IUPAC name of 3-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-2,4-difluorophenyl]-2,4-dimethyl-6-(3-methylsulfonylpropoxy)pyridine (CID 144870885) is 3-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-2,4-difluorophenyl]-2,4-dimethyl-6-(3-methylsulfonylpropoxy)pyridine.

What is the SMILES notation for 3-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-2,4-difluorophenyl]-2,4-dimethyl-6-(3-methylsulfonylpropoxy)pyridine?

The canonical SMILES for 3-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-2,4-difluorophenyl]-2,4-dimethyl-6-(3-methylsulfonylpropoxy)pyridine is Cc1cc(OCCCS(C)(=O)=O)nc(C)c1-c1ccc(F)c(COc2ccc3c(c2)CC2CC32)c1F.

What is the InChIKey of 3-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-2,4-difluorophenyl]-2,4-dimethyl-6-(3-methylsulfonylpropoxy)pyridine?

The InChIKey is MLNHNMDHSPLBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2NO4S/c1-16-11-26(34-9-4-10-36(3,32)33)31-17(2)27(16)22-7-8-25(29)24(28(22)30)15-35-20-5-6-21-18(13-20)12-19-14-23(19)21/h5-8,11,13,19,23H,4,9-10,12,14-15H2,1-3H3.

What are the key properties of 3-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-2,4-difluorophenyl]-2,4-dimethyl-6-(3-methylsulfonylpropoxy)pyridine?

3-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-2,4-difluorophenyl]-2,4-dimethyl-6-(3-methylsulfonylpropoxy)pyridine has a molecular weight of 513.61 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-2,4-difluorophenyl]-2,4-dimethyl-6-(3-methylsulfonylpropoxy)pyridine is sourced from PubChem (CID 144870885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).