5-[[4-chloro-5-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile

C29H23ClF3N3O3 — CID 175413639

About 5-[[4-chloro-5-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 175413639) has the molecular formula C29H23ClF3N3O3 and a molecular weight of 553.97 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 175413639
• Molecular Formula: C29H23ClF3N3O3
• Molecular Weight: 553.97 g/mol
• Exact Mass: 553.14
• IUPAC Name: 5-[[4-chloro-5-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: N#Cc1cncc(COc2cc(OCc3cccc(-c4cc(F)ccc4F)c3F)c(Cl)cc2CNCCO)c1
• InChI: InChI=1S/C29H23ClF3N3O3/c30-25-9-21(15-35-6-7-37)27(38-16-19-8-18(12-34)13-36-14-19)11-28(25)39-17-20-2-1-3-23(29(20)33)24-10-22(31)4-5-26(24)32/h1-5,8-11,13-14,35,37H,6-7,15-17H2
• InChIKey: KVOCRDLVBFJSCE-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 87.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.97
LogP ≤ 5	5.93
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-[[4-chloro-5-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 175413639) is 5-[[4-chloro-5-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-5-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-5-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile is N#Cc1cncc(COc2cc(OCc3cccc(-c4cc(F)ccc4F)c3F)c(Cl)cc2CNCCO)c1.

What is the InChIKey of 5-[[4-chloro-5-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is KVOCRDLVBFJSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF3N3O3/c30-25-9-21(15-35-6-7-37)27(38-16-19-8-18(12-34)13-36-14-19)11-28(25)39-17-20-2-1-3-23(29(20)33)24-10-22(31)4-5-26(24)32/h1-5,8-11,13-14,35,37H,6-7,15-17H2.

What are the key properties of 5-[[4-chloro-5-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-5-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 553.97 g/mol, XLogP of 5.93, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 175413639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).