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

C36H38ClFN4O — CID 145431304

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

5-[[4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]-2-[[5-(methylamino)pentylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 145431304) has the molecular formula C36H38ClFN4O and a molecular weight of 597.18 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]-2-[[5-(methylamino)pentylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]-2-[[5-(methylamino)pentylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 145431304
• Molecular Formula: C36H38ClFN4O
• Molecular Weight: 597.18 g/mol
• Exact Mass: 596.27
• IUPAC Name: 5-[[4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]-2-[[5-(methylamino)pentylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: CNCCCCCNCc1cc(Cl)c(C[C@H]2CCc3c(-c4ccccc4F)cccc32)cc1OCc1cncc(C#N)c1
• InChI: InChI=1S/C36H38ClFN4O/c1-40-14-5-2-6-15-41-23-29-18-34(37)28(19-36(29)43-24-26-16-25(20-39)21-42-22-26)17-27-12-13-32-30(27)9-7-10-31(32)33-8-3-4-11-35(33)38/h3-4,7-11,16,18-19,21-22,27,40-41H,2,5-6,12-15,17,23-24H2,1H3/t27-/m1/s1
• InChIKey: NWXPSTKQAWGBOD-HHHXNRCGSA-N
• XLogP: 7.74
• TPSA: 69.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.18
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
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 5-[[4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]-2-[[5-(methylamino)pentylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]-2-[[5-(methylamino)pentylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 145431304) is 5-[[4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]-2-[[5-(methylamino)pentylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 5-[[4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]-2-[[5-(methylamino)pentylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is CNCCCCCNCc1cc(Cl)c(C[C@H]2CCc3c(-c4ccccc4F)cccc32)cc1OCc1cncc(C#N)c1.

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

The InChIKey is NWXPSTKQAWGBOD-HHHXNRCGSA-N. The full InChI is InChI=1S/C36H38ClFN4O/c1-40-14-5-2-6-15-41-23-29-18-34(37)28(19-36(29)43-24-26-16-25(20-39)21-42-22-26)17-27-12-13-32-30(27)9-7-10-31(32)33-8-3-4-11-35(33)38/h3-4,7-11,16,18-19,21-22,27,40-41H,2,5-6,12-15,17,23-24H2,1H3/t27-/m1/s1.

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

5-[[4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]-2-[[5-(methylamino)pentylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 597.18 g/mol, XLogP of 7.74, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]-2-[[5-(methylamino)pentylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 145431304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).