5-[[4-chloro-5-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile

C38H42Cl2N4O6 — CID 129019956

About 5-[[4-chloro-5-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 129019956) has the molecular formula C38H42Cl2N4O6 and a molecular weight of 721.68 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 129019956
• Molecular Formula: C38H42Cl2N4O6
• Molecular Weight: 721.68 g/mol
• Exact Mass: 720.25
• IUPAC Name: 5-[[4-chloro-5-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(CO)CO)cc2Cl)cccc1-c1cccc(OCCCN2CC[C@@H](O)C2)c1Cl
• InChI: InChI=1S/C38H42Cl2N4O6/c1-25-28(5-2-6-32(25)33-7-3-8-35(38(33)40)48-12-4-10-44-11-9-31(47)20-44)24-50-37-15-36(49-23-27-13-26(16-41)17-42-18-27)29(14-34(37)39)19-43-30(21-45)22-46/h2-3,5-8,13-15,17-18,30-31,43,45-47H,4,9-12,19-24H2,1H3/t31-/m1/s1
• InChIKey: LXPFBTFCKPNGMP-WJOKGBTCSA-N
• XLogP: 5.67
• TPSA: 140.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.68
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 129019956) is 5-[[4-chloro-5-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-5-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-5-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(CO)CO)cc2Cl)cccc1-c1cccc(OCCCN2CC[C@@H](O)C2)c1Cl.

What is the InChIKey of 5-[[4-chloro-5-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is LXPFBTFCKPNGMP-WJOKGBTCSA-N. The full InChI is InChI=1S/C38H42Cl2N4O6/c1-25-28(5-2-6-32(25)33-7-3-8-35(38(33)40)48-12-4-10-44-11-9-31(47)20-44)24-50-37-15-36(49-23-27-13-26(16-41)17-42-18-27)29(14-34(37)39)19-43-30(21-45)22-46/h2-3,5-8,13-15,17-18,30-31,43,45-47H,4,9-12,19-24H2,1H3/t31-/m1/s1.

What are the key properties of 5-[[4-chloro-5-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-5-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 721.68 g/mol, XLogP of 5.67, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 129019956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).