5-[[[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]methyl]pyridine-3-carbonitrile

C43H34ClN5O3 — CID 135361777

About 5-[[[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]methyl]pyridine-3-carbonitrile

5-[[[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]methyl]pyridine-3-carbonitrile (PubChem CID 135361777) has the molecular formula C43H34ClN5O3 and a molecular weight of 704.23 g/mol. Its IUPAC name is 5-[[[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]methyl]pyridine-3-carbonitrile
• PubChem CID: 135361777
• Molecular Formula: C43H34ClN5O3
• Molecular Weight: 704.23 g/mol
• Exact Mass: 703.24
• IUPAC Name: 5-[[[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1cccc(-c2ccc(CNCc3cncc(C#N)c3)cc2)c1C
• InChI: InChI=1S/C43H34ClN5O3/c1-28-36(27-52-43-16-42(37(25-50)15-41(43)44)51-26-34-14-32(18-46)21-49-24-34)5-3-7-39(28)40-8-4-6-38(29(40)2)35-11-9-30(10-12-35)19-47-22-33-13-31(17-45)20-48-23-33/h3-16,20-21,23-25,47H,19,22,26-27H2,1-2H3
• InChIKey: BBMCTQVOWCDNIP-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 120.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.23
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]methyl]pyridine-3-carbonitrile (CID 135361777) is 5-[[[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1cccc(-c2ccc(CNCc3cncc(C#N)c3)cc2)c1C.

What is the InChIKey of 5-[[[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]methyl]pyridine-3-carbonitrile?

The InChIKey is BBMCTQVOWCDNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34ClN5O3/c1-28-36(27-52-43-16-42(37(25-50)15-41(43)44)51-26-34-14-32(18-46)21-49-24-34)5-3-7-39(28)40-8-4-6-38(29(40)2)35-11-9-30(10-12-35)19-47-22-33-13-31(17-45)20-48-23-33/h3-16,20-21,23-25,47H,19,22,26-27H2,1-2H3.

What are the key properties of 5-[[[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]methyl]pyridine-3-carbonitrile?

5-[[[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]methyl]pyridine-3-carbonitrile has a molecular weight of 704.23 g/mol, XLogP of 9.08, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 135361777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).