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

C32H27ClFN3O3 — CID 134165150

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[[4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3-hydroxyazetidin-1-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(COc2cc(O[C@@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CN2CC(O)C2)c1
InChIInChI=1S/C32H27ClFN3O3/c33-28-11-22(16-37-17-23(38)18-37)31(39-19-21-10-20(13-35)14-36-15-21)12-32(28)40-30-9-8-25-24(5-3-6-27(25)30)26-4-1-2-7-29(26)34/h1-7,10-12,14-15,23,30,38H,8-9,16-19H2/t30-/m1/s1
InChIKeyHNOPAIQEFYEBDG-SSEXGKCCSA-N
MW556.04 g/mol
LogP6.23
Rot. Bonds8

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

5-[[4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3-hydroxyazetidin-1-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 134165150) has the molecular formula C32H27ClFN3O3 and a molecular weight of 556.04 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3-hydroxyazetidin-1-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3-hydroxyazetidin-1-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile
PubChem CID134165150
Molecular FormulaC32H27ClFN3O3
Molecular Weight556.04 g/mol
Exact Mass555.17
IUPAC Name5-[[4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3-hydroxyazetidin-1-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(COc2cc(O[C@@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CN2CC(O)C2)c1
InChIInChI=1S/C32H27ClFN3O3/c33-28-11-22(16-37-17-23(38)18-37)31(39-19-21-10-20(13-35)14-36-15-21)12-32(28)40-30-9-8-25-24(5-3-6-27(25)30)26-4-1-2-7-29(26)34/h1-7,10-12,14-15,23,30,38H,8-9,16-19H2/t30-/m1/s1
InChIKeyHNOPAIQEFYEBDG-SSEXGKCCSA-N
XLogP6.23
TPSA78.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.04
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[[4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3-hydroxyazetidin-1-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3-hydroxyazetidin-1-yl)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]oxy]-2-[(3-hydroxyazetidin-1-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 134165150) is 5-[[4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3-hydroxyazetidin-1-yl)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]oxy]-2-[(3-hydroxyazetidin-1-yl)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]oxy]-2-[(3-hydroxyazetidin-1-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile is N#Cc1cncc(COc2cc(O[C@@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CN2CC(O)C2)c1.
What is the InChIKey of 5-[[4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3-hydroxyazetidin-1-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile?
The InChIKey is HNOPAIQEFYEBDG-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H27ClFN3O3/c33-28-11-22(16-37-17-23(38)18-37)31(39-19-21-10-20(13-35)14-36-15-21)12-32(28)40-30-9-8-25-24(5-3-6-27(25)30)26-4-1-2-7-29(26)34/h1-7,10-12,14-15,23,30,38H,8-9,16-19H2/t30-/m1/s1.
What are the key properties of 5-[[4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3-hydroxyazetidin-1-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile?
5-[[4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3-hydroxyazetidin-1-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 556.04 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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]oxy]-2-[(3-hydroxyazetidin-1-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 134165150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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