5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide

C29H29F3N6O2 — CID 164915004

About 5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide

5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 164915004) has the molecular formula C29H29F3N6O2 and a molecular weight of 550.59 g/mol. Its IUPAC name is 5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
• PubChem CID: 164915004
• Molecular Formula: C29H29F3N6O2
• Molecular Weight: 550.59 g/mol
• Exact Mass: 550.23
• IUPAC Name: 5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
• SMILES: N#CCc1cc(CNCCCCOCCNc2nc3cc(C(N)=O)ccc3c3cnccc23)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H29F3N6O2/c30-29(31,32)22-14-19(5-7-33)13-20(15-22)17-35-8-1-2-11-40-12-10-37-28-24-6-9-36-18-25(24)23-4-3-21(27(34)39)16-26(23)38-28/h3-4,6,9,13-16,18,35H,1-2,5,8,10-12,17H2,(H2,34,39)(H,37,38)
• InChIKey: OHEVVEJVQNXGHF-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 125.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.59
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?

The IUPAC name of 5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (CID 164915004) is 5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

What is the SMILES notation for 5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?

The canonical SMILES for 5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is N#CCc1cc(CNCCCCOCCNc2nc3cc(C(N)=O)ccc3c3cnccc23)cc(C(F)(F)F)c1.

What is the InChIKey of 5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?

The InChIKey is OHEVVEJVQNXGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O2/c30-29(31,32)22-14-19(5-7-33)13-20(15-22)17-35-8-1-2-11-40-12-10-37-28-24-6-9-36-18-25(24)23-4-3-21(27(34)39)16-26(23)38-28/h3-4,6,9,13-16,18,35H,1-2,5,8,10-12,17H2,(H2,34,39)(H,37,38).

What are the key properties of 5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?

5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 550.59 g/mol, XLogP of 4.97, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 164915004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).