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

C30H28F3N5O4 — CID 164915091

IUPAC5-[3-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESN#CCc1cc(CNCCCCOC2CN(c3nc4cc(C(=O)O)ccc4c4cnccc34)C2)cc(OC(F)(F)F)c1
InChIInChI=1S/C30H28F3N5O4/c31-30(32,33)42-22-12-19(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)
InChIKeyQYPKTKWUCZJBOC-UHFFFAOYSA-N
MW579.58 g/mol
LogP5.22
Rot. Bonds12

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

5-[3-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 164915091) has the molecular formula C30H28F3N5O4 and a molecular weight of 579.58 g/mol. Its IUPAC name is 5-[3-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

Compound Name5-[3-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid
PubChem CID164915091
Molecular FormulaC30H28F3N5O4
Molecular Weight579.58 g/mol
Exact Mass579.21
IUPAC Name5-[3-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESN#CCc1cc(CNCCCCOC2CN(c3nc4cc(C(=O)O)ccc4c4cnccc34)C2)cc(OC(F)(F)F)c1
InChIInChI=1S/C30H28F3N5O4/c31-30(32,33)42-22-12-19(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)
InChIKeyQYPKTKWUCZJBOC-UHFFFAOYSA-N
XLogP5.22
TPSA120.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.58
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The IUPAC name of 5-[3-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 164915091) is 5-[3-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The canonical SMILES for 5-[3-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)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(OC(F)(F)F)c1.
What is the InChIKey of 5-[3-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The InChIKey is QYPKTKWUCZJBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O4/c31-30(32,33)42-22-12-19(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-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid?
5-[3-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 579.58 g/mol, XLogP of 5.22, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 164915091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).