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

C43H47ClN6O4 — CID 174225136

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

5-[[4-chloro-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 174225136) has the molecular formula C43H47ClN6O4 and a molecular weight of 747.34 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]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-[[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 174225136
• Molecular Formula: C43H47ClN6O4
• Molecular Weight: 747.34 g/mol
• Exact Mass: 746.33
• IUPAC Name: 5-[[4-chloro-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCC(c4ccn[nH]4)C3)cc2Cl)cccc1-c1cccc(OCCCN2CCC(O)C2)c1C
• InChI: InChI=1S/C43H47ClN6O4/c1-29-34(6-3-7-37(29)38-8-4-9-41(30(38)2)52-17-5-14-49-16-12-36(51)26-49)28-54-43-20-42(53-27-32-18-31(21-45)22-46-23-32)35(19-39(43)44)25-50-15-11-33(24-50)40-10-13-47-48-40/h3-4,6-10,13,18-20,22-23,33,36,51H,5,11-12,14-17,24-28H2,1-2H3,(H,47,48)
• InChIKey: MJYOGDCOZFJZRQ-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 119.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.34
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	2
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-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]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-[[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 174225136) is 5-[[4-chloro-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]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-[[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]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-[[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCC(c4ccn[nH]4)C3)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-[[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is MJYOGDCOZFJZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47ClN6O4/c1-29-34(6-3-7-37(29)38-8-4-9-41(30(38)2)52-17-5-14-49-16-12-36(51)26-49)28-54-43-20-42(53-27-32-18-31(21-45)22-46-23-32)35(19-39(43)44)25-50-15-11-33(24-50)40-10-13-47-48-40/h3-4,6-10,13,18-20,22-23,33,36,51H,5,11-12,14-17,24-28H2,1-2H3,(H,47,48).

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

5-[[4-chloro-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 747.34 g/mol, XLogP of 7.60, 15 rotatable bonds, 2 hydrogen bond donors, and 9 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-[[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 174225136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).