4-chloro-N-[3-[3-[(Z)-2-fluoro-2-[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide

C36H40ClFN4O5 — CID 146301203

About 4-chloro-N-[3-[3-[(Z)-2-fluoro-2-[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide

4-chloro-N-[3-[3-[(Z)-2-fluoro-2-[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide (PubChem CID 146301203) has the molecular formula C36H40ClFN4O5 and a molecular weight of 663.19 g/mol. Its IUPAC name is 4-chloro-N-[3-[3-[(Z)-2-fluoro-2-[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-N-[3-[3-[(Z)-2-fluoro-2-[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
• PubChem CID: 146301203
• Molecular Formula: C36H40ClFN4O5
• Molecular Weight: 663.19 g/mol
• Exact Mass: 662.27
• IUPAC Name: 4-chloro-N-[3-[3-[(Z)-2-fluoro-2-[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
• SMILES: COc1cc(/C(F)=C/c2cccc(-c3cccc(NC(=O)c4cc(Cl)c(CNCCO)cn4)c3C)c2C)cc(OC)c1CNCCO
• InChI: InChI=1S/C36H40ClFN4O5/c1-22-24(15-31(38)25-16-34(46-3)29(21-40-12-14-44)35(17-25)47-4)7-5-8-27(22)28-9-6-10-32(23(28)2)42-36(45)33-18-30(37)26(20-41-33)19-39-11-13-43/h5-10,15-18,20,39-40,43-44H,11-14,19,21H2,1-4H3,(H,42,45)/b31-15-
• InChIKey: OZCUJJPFHYNGBZ-BVMLUPFRSA-N
• XLogP: 5.92
• TPSA: 124.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.19
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[3-[(Z)-2-fluoro-2-[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?

The IUPAC name of 4-chloro-N-[3-[3-[(Z)-2-fluoro-2-[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide (CID 146301203) is 4-chloro-N-[3-[3-[(Z)-2-fluoro-2-[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide.

What is the SMILES notation for 4-chloro-N-[3-[3-[(Z)-2-fluoro-2-[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?

The canonical SMILES for 4-chloro-N-[3-[3-[(Z)-2-fluoro-2-[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide is COc1cc(/C(F)=C/c2cccc(-c3cccc(NC(=O)c4cc(Cl)c(CNCCO)cn4)c3C)c2C)cc(OC)c1CNCCO.

What is the InChIKey of 4-chloro-N-[3-[3-[(Z)-2-fluoro-2-[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?

The InChIKey is OZCUJJPFHYNGBZ-BVMLUPFRSA-N. The full InChI is InChI=1S/C36H40ClFN4O5/c1-22-24(15-31(38)25-16-34(46-3)29(21-40-12-14-44)35(17-25)47-4)7-5-8-27(22)28-9-6-10-32(23(28)2)42-36(45)33-18-30(37)26(20-41-33)19-39-11-13-43/h5-10,15-18,20,39-40,43-44H,11-14,19,21H2,1-4H3,(H,42,45)/b31-15-.

What are the key properties of 4-chloro-N-[3-[3-[(Z)-2-fluoro-2-[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?

4-chloro-N-[3-[3-[(Z)-2-fluoro-2-[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide has a molecular weight of 663.19 g/mol, XLogP of 5.92, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[3-[3-[(Z)-2-fluoro-2-[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 146301203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).