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

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 Name: 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
• Molecular Formula: C32H27ClFN3O3
• Molecular Weight: 556.04 g/mol
• Exact Mass: 555.17
• IUPAC Name: 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
• SMILES: N#Cc1cncc(COc2cc(O[C@@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CN2CC(O)C2)c1
• InChI: 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
• InChIKey: HNOPAIQEFYEBDG-SSEXGKCCSA-N
• XLogP: 6.23
• TPSA: 78.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.04
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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).