5-[[4-chloro-2-[[2-hydroxyethyl(1-hydroxypropan-2-yl)amino]methyl]-5-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;formic acid

C42H51ClN4O7 — CID 145296425

About 5-[[4-chloro-2-[[2-hydroxyethyl(1-hydroxypropan-2-yl)amino]methyl]-5-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;formic acid

5-[[4-chloro-2-[[2-hydroxyethyl(1-hydroxypropan-2-yl)amino]methyl]-5-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;formic acid (PubChem CID 145296425) has the molecular formula C42H51ClN4O7 and a molecular weight of 759.34 g/mol. Its IUPAC name is 5-[[4-chloro-2-[[2-hydroxyethyl(1-hydroxypropan-2-yl)amino]methyl]-5-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;formic acid.

Molecular Properties

• Compound Name: 5-[[4-chloro-2-[[2-hydroxyethyl(1-hydroxypropan-2-yl)amino]methyl]-5-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;formic acid
• PubChem CID: 145296425
• Molecular Formula: C42H51ClN4O7
• Molecular Weight: 759.34 g/mol
• Exact Mass: 758.34
• IUPAC Name: 5-[[4-chloro-2-[[2-hydroxyethyl(1-hydroxypropan-2-yl)amino]methyl]-5-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;formic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN(CCO)C(C)CO)cc2Cl)cccc1-c1cccc(OCCCN2CCCC2)c1C.O=CO
• InChI: InChI=1S/C41H49ClN4O5.CH2O2/c1-29(26-48)46(16-17-47)25-35-20-38(42)41(21-40(35)50-27-33-19-32(22-43)23-44-24-33)51-28-34-9-6-10-36(30(34)2)37-11-7-12-39(31(37)3)49-18-8-15-45-13-4-5-14-45;2-1-3/h6-7,9-12,19-21,23-24,29,47-48H,4-5,8,13-18,25-28H2,1-3H3;1H,(H,2,3)
• InChIKey: AFFSEDZCWMYZRV-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 148.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.34
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-2-[[2-hydroxyethyl(1-hydroxypropan-2-yl)amino]methyl]-5-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;formic acid?

The IUPAC name of 5-[[4-chloro-2-[[2-hydroxyethyl(1-hydroxypropan-2-yl)amino]methyl]-5-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;formic acid (CID 145296425) is 5-[[4-chloro-2-[[2-hydroxyethyl(1-hydroxypropan-2-yl)amino]methyl]-5-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;formic acid.

What is the SMILES notation for 5-[[4-chloro-2-[[2-hydroxyethyl(1-hydroxypropan-2-yl)amino]methyl]-5-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;formic acid?

The canonical SMILES for 5-[[4-chloro-2-[[2-hydroxyethyl(1-hydroxypropan-2-yl)amino]methyl]-5-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;formic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN(CCO)C(C)CO)cc2Cl)cccc1-c1cccc(OCCCN2CCCC2)c1C.O=CO.

What is the InChIKey of 5-[[4-chloro-2-[[2-hydroxyethyl(1-hydroxypropan-2-yl)amino]methyl]-5-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;formic acid?

The InChIKey is AFFSEDZCWMYZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49ClN4O5.CH2O2/c1-29(26-48)46(16-17-47)25-35-20-38(42)41(21-40(35)50-27-33-19-32(22-43)23-44-24-33)51-28-34-9-6-10-36(30(34)2)37-11-7-12-39(31(37)3)49-18-8-15-45-13-4-5-14-45;2-1-3/h6-7,9-12,19-21,23-24,29,47-48H,4-5,8,13-18,25-28H2,1-3H3;1H,(H,2,3).

What are the key properties of 5-[[4-chloro-2-[[2-hydroxyethyl(1-hydroxypropan-2-yl)amino]methyl]-5-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;formic acid?

5-[[4-chloro-2-[[2-hydroxyethyl(1-hydroxypropan-2-yl)amino]methyl]-5-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;formic acid has a molecular weight of 759.34 g/mol, XLogP of 6.79, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-2-[[2-hydroxyethyl(1-hydroxypropan-2-yl)amino]methyl]-5-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;formic acid is sourced from PubChem (CID 145296425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).