5-[[4-chloro-2-[[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]methyl]-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

C42H47ClN6O4 — CID 174225168

About 5-[[4-chloro-2-[[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]methyl]-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-2-[[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]methyl]-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 174225168) has the molecular formula C42H47ClN6O4 and a molecular weight of 735.33 g/mol. Its IUPAC name is 5-[[4-chloro-2-[[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]methyl]-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-2-[[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]methyl]-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 174225168
• Molecular Formula: C42H47ClN6O4
• Molecular Weight: 735.33 g/mol
• Exact Mass: 734.33
• IUPAC Name: 5-[[4-chloro-2-[[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]methyl]-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1n[nH]c(C)c1CNCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCN4CCC(O)C4)c3C)c2C)cc1OCc1cncc(C#N)c1
• InChI: InChI=1S/C42H47ClN6O4/c1-27-33(8-5-9-36(27)37-10-6-11-40(28(37)2)51-15-7-13-49-14-12-35(50)24-49)26-53-42-18-41(52-25-32-16-31(19-44)20-45-21-32)34(17-39(42)43)22-46-23-38-29(3)47-48-30(38)4/h5-6,8-11,16-18,20-21,35,46,50H,7,12-15,22-26H2,1-4H3,(H,47,48)
• InChIKey: LKCQVZHGSUKJON-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 128.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.33
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-2-[[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]methyl]-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-2-[[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]methyl]-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (CID 174225168) is 5-[[4-chloro-2-[[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]methyl]-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-2-[[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]methyl]-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-2-[[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]methyl]-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is Cc1n[nH]c(C)c1CNCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCN4CCC(O)C4)c3C)c2C)cc1OCc1cncc(C#N)c1.

What is the InChIKey of 5-[[4-chloro-2-[[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]methyl]-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is LKCQVZHGSUKJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47ClN6O4/c1-27-33(8-5-9-36(27)37-10-6-11-40(28(37)2)51-15-7-13-49-14-12-35(50)24-49)26-53-42-18-41(52-25-32-16-31(19-44)20-45-21-32)34(17-39(42)43)22-46-23-38-29(3)47-48-30(38)4/h5-6,8-11,16-18,20-21,35,46,50H,7,12-15,22-26H2,1-4H3,(H,47,48).

What are the key properties of 5-[[4-chloro-2-[[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]methyl]-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-2-[[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]methyl]-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 735.33 g/mol, XLogP of 7.51, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-2-[[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]methyl]-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 174225168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).