5-[[4-chloro-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[methyl-[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

C47H51ClN6O4 — CID 174225217

About 5-[[4-chloro-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[methyl-[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[methyl-[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 174225217) has the molecular formula C47H51ClN6O4 and a molecular weight of 799.42 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[methyl-[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[methyl-[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 174225217
• Molecular Formula: C47H51ClN6O4
• Molecular Weight: 799.42 g/mol
• Exact Mass: 798.37
• IUPAC Name: 5-[[4-chloro-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[methyl-[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN(C)CCc3nc4ccccc4n3C)cc2Cl)cccc1-c1cccc(OCCCN2CCC(O)C2)c1C
• InChI: InChI=1S/C47H51ClN6O4/c1-32-36(10-7-11-39(32)40-12-8-15-44(33(40)2)56-21-9-18-54-20-16-38(55)29-54)31-58-46-24-45(57-30-35-22-34(25-49)26-50-27-35)37(23-41(46)48)28-52(3)19-17-47-51-42-13-5-6-14-43(42)53(47)4/h5-8,10-15,22-24,26-27,38,55H,9,16-21,28-31H2,1-4H3
• InChIKey: AHTQHNSXEXUNJK-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 108.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.42
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	1
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-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[methyl-[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[methyl-[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 174225217) is 5-[[4-chloro-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[methyl-[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[methyl-[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[methyl-[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN(C)CCc3nc4ccccc4n3C)cc2Cl)cccc1-c1cccc(OCCCN2CCC(O)C2)c1C.

What is the InChIKey of 5-[[4-chloro-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[methyl-[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is AHTQHNSXEXUNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51ClN6O4/c1-32-36(10-7-11-39(32)40-12-8-15-44(33(40)2)56-21-9-18-54-20-16-38(55)29-54)31-58-46-24-45(57-30-35-22-34(25-49)26-50-27-35)37(23-41(46)48)28-52(3)19-17-47-51-42-13-5-6-14-43(42)53(47)4/h5-8,10-15,22-24,26-27,38,55H,9,16-21,28-31H2,1-4H3.

What are the key properties of 5-[[4-chloro-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[methyl-[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[methyl-[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 799.42 g/mol, XLogP of 8.45, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[methyl-[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 174225217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).