N-[3-[2-[(E)-2-[2-chloro-4-[(2-hydroxyethylamino)methyl]-5-methylphenyl]ethenyl]-3-cyano-4-pyridinyl]-2-(trifluoromethyl)phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide

C34H32ClF3N6O3 — CID 155310262

About N-[3-[2-[(E)-2-[2-chloro-4-[(2-hydroxyethylamino)methyl]-5-methylphenyl]ethenyl]-3-cyano-4-pyridinyl]-2-(trifluoromethyl)phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide

N-[3-[2-[(E)-2-[2-chloro-4-[(2-hydroxyethylamino)methyl]-5-methylphenyl]ethenyl]-3-cyano-4-pyridinyl]-2-(trifluoromethyl)phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide (PubChem CID 155310262) has the molecular formula C34H32ClF3N6O3 and a molecular weight of 665.12 g/mol. Its IUPAC name is N-[3-[2-[(E)-2-[2-chloro-4-[(2-hydroxyethylamino)methyl]-5-methylphenyl]ethenyl]-3-cyano-4-pyridinyl]-2-(trifluoromethyl)phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-[(E)-2-[2-chloro-4-[(2-hydroxyethylamino)methyl]-5-methylphenyl]ethenyl]-3-cyano-4-pyridinyl]-2-(trifluoromethyl)phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
• PubChem CID: 155310262
• Molecular Formula: C34H32ClF3N6O3
• Molecular Weight: 665.12 g/mol
• Exact Mass: 664.22
• IUPAC Name: N-[3-[2-[(E)-2-[2-chloro-4-[(2-hydroxyethylamino)methyl]-5-methylphenyl]ethenyl]-3-cyano-4-pyridinyl]-2-(trifluoromethyl)phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
• SMILES: Cc1cc(/C=C/c2nccc(-c3cccc(NC(=O)c4ccc(CNCCO)cn4)c3C(F)(F)F)c2C#N)c(Cl)cc1CNCCO
• InChI: InChI=1S/C34H32ClF3N6O3/c1-21-15-23(28(35)16-24(21)20-41-12-14-46)6-8-29-27(17-39)25(9-10-42-29)26-3-2-4-30(32(26)34(36,37)38)44-33(47)31-7-5-22(19-43-31)18-40-11-13-45/h2-10,15-16,19,40-41,45-46H,11-14,18,20H2,1H3,(H,44,47)/b8-6+
• InChIKey: FDTBHLJLSNEYEM-SOFGYWHQSA-N
• XLogP: 5.58
• TPSA: 143.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.12
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(E)-2-[2-chloro-4-[(2-hydroxyethylamino)methyl]-5-methylphenyl]ethenyl]-3-cyano-4-pyridinyl]-2-(trifluoromethyl)phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?

The IUPAC name of N-[3-[2-[(E)-2-[2-chloro-4-[(2-hydroxyethylamino)methyl]-5-methylphenyl]ethenyl]-3-cyano-4-pyridinyl]-2-(trifluoromethyl)phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide (CID 155310262) is N-[3-[2-[(E)-2-[2-chloro-4-[(2-hydroxyethylamino)methyl]-5-methylphenyl]ethenyl]-3-cyano-4-pyridinyl]-2-(trifluoromethyl)phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[3-[2-[(E)-2-[2-chloro-4-[(2-hydroxyethylamino)methyl]-5-methylphenyl]ethenyl]-3-cyano-4-pyridinyl]-2-(trifluoromethyl)phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?

The canonical SMILES for N-[3-[2-[(E)-2-[2-chloro-4-[(2-hydroxyethylamino)methyl]-5-methylphenyl]ethenyl]-3-cyano-4-pyridinyl]-2-(trifluoromethyl)phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide is Cc1cc(/C=C/c2nccc(-c3cccc(NC(=O)c4ccc(CNCCO)cn4)c3C(F)(F)F)c2C#N)c(Cl)cc1CNCCO.

What is the InChIKey of N-[3-[2-[(E)-2-[2-chloro-4-[(2-hydroxyethylamino)methyl]-5-methylphenyl]ethenyl]-3-cyano-4-pyridinyl]-2-(trifluoromethyl)phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?

The InChIKey is FDTBHLJLSNEYEM-SOFGYWHQSA-N. The full InChI is InChI=1S/C34H32ClF3N6O3/c1-21-15-23(28(35)16-24(21)20-41-12-14-46)6-8-29-27(17-39)25(9-10-42-29)26-3-2-4-30(32(26)34(36,37)38)44-33(47)31-7-5-22(19-43-31)18-40-11-13-45/h2-10,15-16,19,40-41,45-46H,11-14,18,20H2,1H3,(H,44,47)/b8-6+.

What are the key properties of N-[3-[2-[(E)-2-[2-chloro-4-[(2-hydroxyethylamino)methyl]-5-methylphenyl]ethenyl]-3-cyano-4-pyridinyl]-2-(trifluoromethyl)phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?

N-[3-[2-[(E)-2-[2-chloro-4-[(2-hydroxyethylamino)methyl]-5-methylphenyl]ethenyl]-3-cyano-4-pyridinyl]-2-(trifluoromethyl)phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide has a molecular weight of 665.12 g/mol, XLogP of 5.58, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(E)-2-[2-chloro-4-[(2-hydroxyethylamino)methyl]-5-methylphenyl]ethenyl]-3-cyano-4-pyridinyl]-2-(trifluoromethyl)phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 155310262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).