5-[[4-chloro-2-[[5-(dimethylamino)pentylamino]methyl]-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile

C36H38ClFN4O2 — CID 134165118

About 5-[[4-chloro-2-[[5-(dimethylamino)pentylamino]methyl]-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-2-[[5-(dimethylamino)pentylamino]methyl]-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 134165118) has the molecular formula C36H38ClFN4O2 and a molecular weight of 613.18 g/mol. Its IUPAC name is 5-[[4-chloro-2-[[5-(dimethylamino)pentylamino]methyl]-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-2-[[5-(dimethylamino)pentylamino]methyl]-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 134165118
• Molecular Formula: C36H38ClFN4O2
• Molecular Weight: 613.18 g/mol
• Exact Mass: 612.27
• IUPAC Name: 5-[[4-chloro-2-[[5-(dimethylamino)pentylamino]methyl]-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: CN(C)CCCCCNCc1cc(Cl)c(O[C@H]2CCc3c(-c4ccccc4F)cccc32)cc1OCc1cncc(C#N)c1
• InChI: InChI=1S/C36H38ClFN4O2/c1-42(2)16-7-3-6-15-40-23-27-18-32(37)36(19-35(27)43-24-26-17-25(20-39)21-41-22-26)44-34-14-13-29-28(10-8-11-31(29)34)30-9-4-5-12-33(30)38/h4-5,8-12,17-19,21-22,34,40H,3,6-7,13-16,23-24H2,1-2H3/t34-/m0/s1
• InChIKey: ZIDHXJDLIUKZRU-UMSFTDKQSA-N
• XLogP: 7.88
• TPSA: 70.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.18
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[[4-chloro-2-[[5-(dimethylamino)pentylamino]methyl]-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile (CID 134165118) is 5-[[4-chloro-2-[[5-(dimethylamino)pentylamino]methyl]-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 5-[[4-chloro-2-[[5-(dimethylamino)pentylamino]methyl]-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile is CN(C)CCCCCNCc1cc(Cl)c(O[C@H]2CCc3c(-c4ccccc4F)cccc32)cc1OCc1cncc(C#N)c1.

What is the InChIKey of 5-[[4-chloro-2-[[5-(dimethylamino)pentylamino]methyl]-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is ZIDHXJDLIUKZRU-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H38ClFN4O2/c1-42(2)16-7-3-6-15-40-23-27-18-32(37)36(19-35(27)43-24-26-17-25(20-39)21-41-22-26)44-34-14-13-29-28(10-8-11-31(29)34)30-9-4-5-12-33(30)38/h4-5,8-12,17-19,21-22,34,40H,3,6-7,13-16,23-24H2,1-2H3/t34-/m0/s1.

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

5-[[4-chloro-2-[[5-(dimethylamino)pentylamino]methyl]-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 613.18 g/mol, XLogP of 7.88, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-2-[[5-(dimethylamino)pentylamino]methyl]-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 134165118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).