5-[[4-chloro-5-[[(1R,2R)-2-fluoro-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile

C29H19ClF2N2O3 — CID 134164975

About 5-[[4-chloro-5-[[(1R,2R)-2-fluoro-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[(1R,2R)-2-fluoro-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 134164975) has the molecular formula C29H19ClF2N2O3 and a molecular weight of 516.93 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[(1R,2R)-2-fluoro-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[(1R,2R)-2-fluoro-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 134164975
• Molecular Formula: C29H19ClF2N2O3
• Molecular Weight: 516.93 g/mol
• Exact Mass: 516.11
• IUPAC Name: 5-[[4-chloro-5-[[(1R,2R)-2-fluoro-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile
• SMILES: N#Cc1cncc(COc2cc(O[C@@H]3c4cccc(-c5ccccc5F)c4C[C@H]3F)c(Cl)cc2C=O)c1
• InChI: InChI=1S/C29H19ClF2N2O3/c30-24-9-19(15-35)27(36-16-18-8-17(12-33)13-34-14-18)11-28(24)37-29-22-6-3-5-20(23(22)10-26(29)32)21-4-1-2-7-25(21)31/h1-9,11,13-15,26,29H,10,16H2/t26-,29-/m1/s1
• InChIKey: JEQKBYMEUUUXSL-GGXMVOPNSA-N
• XLogP: 6.82
• TPSA: 72.21 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.93
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-5-[[(1R,2R)-2-fluoro-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[(1R,2R)-2-fluoro-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile (CID 134164975) is 5-[[4-chloro-5-[[(1R,2R)-2-fluoro-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-5-[[(1R,2R)-2-fluoro-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-5-[[(1R,2R)-2-fluoro-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile is N#Cc1cncc(COc2cc(O[C@@H]3c4cccc(-c5ccccc5F)c4C[C@H]3F)c(Cl)cc2C=O)c1.

What is the InChIKey of 5-[[4-chloro-5-[[(1R,2R)-2-fluoro-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is JEQKBYMEUUUXSL-GGXMVOPNSA-N. The full InChI is InChI=1S/C29H19ClF2N2O3/c30-24-9-19(15-35)27(36-16-18-8-17(12-33)13-34-14-18)11-28(24)37-29-22-6-3-5-20(23(22)10-26(29)32)21-4-1-2-7-25(21)31/h1-9,11,13-15,26,29H,10,16H2/t26-,29-/m1/s1.

What are the key properties of 5-[[4-chloro-5-[[(1R,2R)-2-fluoro-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-5-[[(1R,2R)-2-fluoro-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 516.93 g/mol, XLogP of 6.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[(1R,2R)-2-fluoro-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 134164975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).