5-[[2-(azetidin-1-ylmethyl)-4-chloro-5-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]phenoxy]methyl]pyridine-3-carbonitrile

C32H28ClN3O2 — CID 134164887

About 5-[[2-(azetidin-1-ylmethyl)-4-chloro-5-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]phenoxy]methyl]pyridine-3-carbonitrile

5-[[2-(azetidin-1-ylmethyl)-4-chloro-5-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 134164887) has the molecular formula C32H28ClN3O2 and a molecular weight of 522.05 g/mol. Its IUPAC name is 5-[[2-(azetidin-1-ylmethyl)-4-chloro-5-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[2-(azetidin-1-ylmethyl)-4-chloro-5-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 134164887
• Molecular Formula: C32H28ClN3O2
• Molecular Weight: 522.05 g/mol
• Exact Mass: 521.19
• IUPAC Name: 5-[[2-(azetidin-1-ylmethyl)-4-chloro-5-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: N#Cc1cncc(COc2cc(OC3CCc4c(-c5ccccc5)cccc43)c(Cl)cc2CN2CCC2)c1
• InChI: InChI=1S/C32H28ClN3O2/c33-29-15-25(20-36-12-5-13-36)31(37-21-23-14-22(17-34)18-35-19-23)16-32(29)38-30-11-10-27-26(8-4-9-28(27)30)24-6-2-1-3-7-24/h1-4,6-9,14-16,18-19,30H,5,10-13,20-21H2
• InChIKey: KHLFHNCFFUQOCC-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 58.38 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.05
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[[2-(azetidin-1-ylmethyl)-4-chloro-5-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]phenoxy]methyl]pyridine-3-carbonitrile (CID 134164887) is 5-[[2-(azetidin-1-ylmethyl)-4-chloro-5-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]phenoxy]methyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 5-[[2-(azetidin-1-ylmethyl)-4-chloro-5-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]phenoxy]methyl]pyridine-3-carbonitrile is N#Cc1cncc(COc2cc(OC3CCc4c(-c5ccccc5)cccc43)c(Cl)cc2CN2CCC2)c1.

What is the InChIKey of 5-[[2-(azetidin-1-ylmethyl)-4-chloro-5-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is KHLFHNCFFUQOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClN3O2/c33-29-15-25(20-36-12-5-13-36)31(37-21-23-14-22(17-34)18-35-19-23)16-32(29)38-30-11-10-27-26(8-4-9-28(27)30)24-6-2-1-3-7-24/h1-4,6-9,14-16,18-19,30H,5,10-13,20-21H2.

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

5-[[2-(azetidin-1-ylmethyl)-4-chloro-5-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 522.05 g/mol, XLogP of 7.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(azetidin-1-ylmethyl)-4-chloro-5-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 134164887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).