5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(3-hydroxyazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[2-(3-hydroxy-3-methylbutyl)cyclopropyl]methyl]phenoxy]methyl]pyridine-3-carbonitrile

C43H47Cl2N3O5 — CID 137458973

About 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(3-hydroxyazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[2-(3-hydroxy-3-methylbutyl)cyclopropyl]methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(3-hydroxyazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[2-(3-hydroxy-3-methylbutyl)cyclopropyl]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 137458973) has the molecular formula C43H47Cl2N3O5 and a molecular weight of 756.77 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(3-hydroxyazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[2-(3-hydroxy-3-methylbutyl)cyclopropyl]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(3-hydroxyazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[2-(3-hydroxy-3-methylbutyl)cyclopropyl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 137458973
• Molecular Formula: C43H47Cl2N3O5
• Molecular Weight: 756.77 g/mol
• Exact Mass: 755.29
• IUPAC Name: 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(3-hydroxyazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[2-(3-hydroxy-3-methylbutyl)cyclopropyl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: CC(C)(O)CCC1CC1Cc1cc(Cl)c(O[C@H]2CCc3c(-c4cccc(OCCCN5CC(O)C5)c4Cl)cccc32)cc1OCc1cncc(C#N)c1
• InChI: InChI=1S/C43H47Cl2N3O5/c1-43(2,50)13-12-29-17-30(29)18-31-19-37(44)41(20-40(31)52-26-28-16-27(21-46)22-47-23-28)53-38-11-10-34-33(6-3-7-35(34)38)36-8-4-9-39(42(36)45)51-15-5-14-48-24-32(49)25-48/h3-4,6-9,16,19-20,22-23,29-30,32,38,49-50H,5,10-15,17-18,24-26H2,1-2H3/t29?,30?,38-/m0/s1
• InChIKey: KXMCNGDAXMWDRR-WNKLWJJESA-N
• XLogP: 8.75
• TPSA: 108.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.77
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[[(1S)-4-[2-chloro-3-[3-(3-hydroxyazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[2-(3-hydroxy-3-methylbutyl)cyclopropyl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(3-hydroxyazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[2-(3-hydroxy-3-methylbutyl)cyclopropyl]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 137458973) is 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(3-hydroxyazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[2-(3-hydroxy-3-methylbutyl)cyclopropyl]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(3-hydroxyazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[2-(3-hydroxy-3-methylbutyl)cyclopropyl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(3-hydroxyazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[2-(3-hydroxy-3-methylbutyl)cyclopropyl]methyl]phenoxy]methyl]pyridine-3-carbonitrile is CC(C)(O)CCC1CC1Cc1cc(Cl)c(O[C@H]2CCc3c(-c4cccc(OCCCN5CC(O)C5)c4Cl)cccc32)cc1OCc1cncc(C#N)c1.

What is the InChIKey of 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(3-hydroxyazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[2-(3-hydroxy-3-methylbutyl)cyclopropyl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is KXMCNGDAXMWDRR-WNKLWJJESA-N. The full InChI is InChI=1S/C43H47Cl2N3O5/c1-43(2,50)13-12-29-17-30(29)18-31-19-37(44)41(20-40(31)52-26-28-16-27(21-46)22-47-23-28)53-38-11-10-34-33(6-3-7-35(34)38)36-8-4-9-39(42(36)45)51-15-5-14-48-24-32(49)25-48/h3-4,6-9,16,19-20,22-23,29-30,32,38,49-50H,5,10-15,17-18,24-26H2,1-2H3/t29?,30?,38-/m0/s1.

What are the key properties of 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(3-hydroxyazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[2-(3-hydroxy-3-methylbutyl)cyclopropyl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(3-hydroxyazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[2-(3-hydroxy-3-methylbutyl)cyclopropyl]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 756.77 g/mol, XLogP of 8.75, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(3-hydroxyazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[2-(3-hydroxy-3-methylbutyl)cyclopropyl]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 137458973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).