5-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile;hydrochloride

C29H26Cl2FN3O3 — CID 175413565

About 5-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile;hydrochloride

5-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile;hydrochloride (PubChem CID 175413565) has the molecular formula C29H26Cl2FN3O3 and a molecular weight of 554.45 g/mol. Its IUPAC name is 5-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile;hydrochloride.

Molecular Properties

• Compound Name: 5-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile;hydrochloride
• PubChem CID: 175413565
• Molecular Formula: C29H26Cl2FN3O3
• Molecular Weight: 554.45 g/mol
• Exact Mass: 553.13
• IUPAC Name: 5-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile;hydrochloride
• SMILES: Cl.N#Cc1cncc(COc2cc(OCc3cccc(-c4ccccc4F)c3Cl)ccc2CNCCO)c1
• InChI: InChI=1S/C29H25ClFN3O3.ClH/c30-29-23(4-3-6-26(29)25-5-1-2-7-27(25)31)19-36-24-9-8-22(17-33-10-11-35)28(13-24)37-18-21-12-20(14-32)15-34-16-21;/h1-9,12-13,15-16,33,35H,10-11,17-19H2;1H
• InChIKey: IUIPOQZPEMFJTO-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 87.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.45
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
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-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile;hydrochloride?

The IUPAC name of 5-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile;hydrochloride (CID 175413565) is 5-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile;hydrochloride.

What is the SMILES notation for 5-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile;hydrochloride?

The canonical SMILES for 5-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile;hydrochloride is Cl.N#Cc1cncc(COc2cc(OCc3cccc(-c4ccccc4F)c3Cl)ccc2CNCCO)c1.

What is the InChIKey of 5-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile;hydrochloride?

The InChIKey is IUIPOQZPEMFJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClFN3O3.ClH/c30-29-23(4-3-6-26(29)25-5-1-2-7-27(25)31)19-36-24-9-8-22(17-33-10-11-35)28(13-24)37-18-21-12-20(14-32)15-34-16-21;/h1-9,12-13,15-16,33,35H,10-11,17-19H2;1H.

What are the key properties of 5-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile;hydrochloride?

5-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile;hydrochloride has a molecular weight of 554.45 g/mol, XLogP of 6.07, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile;hydrochloride is sourced from PubChem (CID 175413565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).