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

C35H38ClFN4O4 — CID 146301212

About 4-chloro-N-[3-[3-[(Z)-2-fluoro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]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-methoxyphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide (PubChem CID 146301212) has the molecular formula C35H38ClFN4O4 and a molecular weight of 633.16 g/mol. Its IUPAC name is 4-chloro-N-[3-[3-[(Z)-2-fluoro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]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-methoxyphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
• PubChem CID: 146301212
• Molecular Formula: C35H38ClFN4O4
• Molecular Weight: 633.16 g/mol
• Exact Mass: 632.26
• IUPAC Name: 4-chloro-N-[3-[3-[(Z)-2-fluoro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]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)ccc1CNCCO
• InChI: InChI=1S/C35H38ClFN4O4/c1-22-24(16-31(37)25-10-11-26(19-38-12-14-42)34(17-25)45-3)6-4-7-28(22)29-8-5-9-32(23(29)2)41-35(44)33-18-30(36)27(21-40-33)20-39-13-15-43/h4-11,16-18,21,38-39,42-43H,12-15,19-20H2,1-3H3,(H,41,44)/b31-16-
• InChIKey: LSIGEPXGBUIEJS-ACXHZZMFSA-N
• XLogP: 5.91
• TPSA: 115.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.16
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-methoxyphenyl]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-methoxyphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide (CID 146301212) is 4-chloro-N-[3-[3-[(Z)-2-fluoro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]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-methoxyphenyl]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-methoxyphenyl]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)ccc1CNCCO.

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

The InChIKey is LSIGEPXGBUIEJS-ACXHZZMFSA-N. The full InChI is InChI=1S/C35H38ClFN4O4/c1-22-24(16-31(37)25-10-11-26(19-38-12-14-42)34(17-25)45-3)6-4-7-28(22)29-8-5-9-32(23(29)2)41-35(44)33-18-30(36)27(21-40-33)20-39-13-15-43/h4-11,16-18,21,38-39,42-43H,12-15,19-20H2,1-3H3,(H,41,44)/b31-16-.

What are the key properties of 4-chloro-N-[3-[3-[(Z)-2-fluoro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]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-methoxyphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide has a molecular weight of 633.16 g/mol, XLogP of 5.91, 14 rotatable bonds, 5 hydrogen bond donors, and 7 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-methoxyphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 146301212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).