5-[3-[4-[[3-(cyanomethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid

C30H28F3N5O3 — CID 164915140

About 5-[3-[4-[[3-(cyanomethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid

5-[3-[4-[[3-(cyanomethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 164915140) has the molecular formula C30H28F3N5O3 and a molecular weight of 563.58 g/mol. Its IUPAC name is 5-[3-[4-[[3-(cyanomethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[4-[[3-(cyanomethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid
• PubChem CID: 164915140
• Molecular Formula: C30H28F3N5O3
• Molecular Weight: 563.58 g/mol
• Exact Mass: 563.21
• IUPAC Name: 5-[3-[4-[[3-(cyanomethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid
• SMILES: N#CCc1cc(CNCCCCOC2CN(c3nc4cc(C(=O)O)ccc4c4cnccc34)C2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C30H28F3N5O3/c31-30(32,33)22-12-19(5-7-34)11-20(13-22)15-35-8-1-2-10-41-23-17-38(18-23)28-25-6-9-36-16-26(25)24-4-3-21(29(39)40)14-27(24)37-28/h3-4,6,9,11-14,16,23,35H,1-2,5,8,10,15,17-18H2,(H,39,40)
• InChIKey: OJAHYTKDTIYGRY-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 111.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.58
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
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-[3-[4-[[3-(cyanomethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid?

The IUPAC name of 5-[3-[4-[[3-(cyanomethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 164915140) is 5-[3-[4-[[3-(cyanomethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid.

What is the SMILES notation for 5-[3-[4-[[3-(cyanomethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid?

The canonical SMILES for 5-[3-[4-[[3-(cyanomethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid is N#CCc1cc(CNCCCCOC2CN(c3nc4cc(C(=O)O)ccc4c4cnccc34)C2)cc(C(F)(F)F)c1.

What is the InChIKey of 5-[3-[4-[[3-(cyanomethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid?

The InChIKey is OJAHYTKDTIYGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O3/c31-30(32,33)22-12-19(5-7-34)11-20(13-22)15-35-8-1-2-10-41-23-17-38(18-23)28-25-6-9-36-16-26(25)24-4-3-21(29(39)40)14-27(24)37-28/h3-4,6,9,11-14,16,23,35H,1-2,5,8,10,15,17-18H2,(H,39,40).

What are the key properties of 5-[3-[4-[[3-(cyanomethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid?

5-[3-[4-[[3-(cyanomethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 563.58 g/mol, XLogP of 5.34, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[[3-(cyanomethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 164915140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).