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

IUPAC5-[[2-(azetidin-1-ylmethyl)-4-chloro-5-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]phenoxy]methyl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(COc2cc(OC3CCc4c(-c5ccccc5)cccc43)c(Cl)cc2CN2CCC2)c1
InChIInChI=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
InChIKeyKHLFHNCFFUQOCC-UHFFFAOYSA-N
MW522.05 g/mol
LogP7.12
Rot. Bonds8

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 Name5-[[2-(azetidin-1-ylmethyl)-4-chloro-5-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]phenoxy]methyl]pyridine-3-carbonitrile
PubChem CID134164887
Molecular FormulaC32H28ClN3O2
Molecular Weight522.05 g/mol
Exact Mass521.19
IUPAC Name5-[[2-(azetidin-1-ylmethyl)-4-chloro-5-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]phenoxy]methyl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(COc2cc(OC3CCc4c(-c5ccccc5)cccc43)c(Cl)cc2CN2CCC2)c1
InChIInChI=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
InChIKeyKHLFHNCFFUQOCC-UHFFFAOYSA-N
XLogP7.12
TPSA58.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.05
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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).