5-[[4-chloro-5-[[3-[3-[3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile

C43H53ClN4O4 — CID 129046366

About 5-[[4-chloro-5-[[3-[3-[3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[3-[3-[3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 129046366) has the molecular formula C43H53ClN4O4 and a molecular weight of 725.37 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[3-[3-[3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[3-[3-[3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 129046366
• Molecular Formula: C43H53ClN4O4
• Molecular Weight: 725.37 g/mol
• Exact Mass: 724.38
• IUPAC Name: 5-[[4-chloro-5-[[3-[3-[3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C)cc2Cl)cccc1-c1cccc(OCCCN[C@H](CO)C(C)C)c1C
• InChI: InChI=1S/C43H53ClN4O4/c1-29(2)40(26-49)47-16-10-18-50-41-15-9-14-38(32(41)5)37-13-8-12-35(31(37)4)28-52-43-21-42(51-27-34-19-33(22-45)23-46-24-34)36(20-39(43)44)25-48-17-7-6-11-30(48)3/h8-9,12-15,19-21,23-24,29-30,40,47,49H,6-7,10-11,16-18,25-28H2,1-5H3/t30-,40-/m1/s1
• InChIKey: KNQZEBPYELETQY-HFOCTHEHSA-N
• XLogP: 8.80
• TPSA: 99.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.37
LogP ≤ 5	8.80
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-[[3-[3-[3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[3-[3-[3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 129046366) is 5-[[4-chloro-5-[[3-[3-[3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-5-[[3-[3-[3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-5-[[3-[3-[3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C)cc2Cl)cccc1-c1cccc(OCCCN[C@H](CO)C(C)C)c1C.

What is the InChIKey of 5-[[4-chloro-5-[[3-[3-[3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is KNQZEBPYELETQY-HFOCTHEHSA-N. The full InChI is InChI=1S/C43H53ClN4O4/c1-29(2)40(26-49)47-16-10-18-50-41-15-9-14-38(32(41)5)37-13-8-12-35(31(37)4)28-52-43-21-42(51-27-34-19-33(22-45)23-46-24-34)36(20-39(43)44)25-48-17-7-6-11-30(48)3/h8-9,12-15,19-21,23-24,29-30,40,47,49H,6-7,10-11,16-18,25-28H2,1-5H3/t30-,40-/m1/s1.

What are the key properties of 5-[[4-chloro-5-[[3-[3-[3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-5-[[3-[3-[3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 725.37 g/mol, XLogP of 8.80, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[3-[3-[3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 129046366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).