5-[4-chloro-3-(1,1-difluoroethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid

C21H14ClF2N3O2 — CID 118175967

IUPAC5-[4-chloro-3-(1,1-difluoroethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESCC(F)(F)c1cc(Nc2nc3cc(C(=O)O)ccc3c3cnccc23)ccc1Cl
InChIInChI=1S/C21H14ClF2N3O2/c1-21(23,24)16-9-12(3-5-17(16)22)26-19-14-6-7-25-10-15(14)13-4-2-11(20(28)29)8-18(13)27-19/h2-10H,1H3,(H,26,27)(H,28,29)
InChIKeyHXUHRZHSQILWMF-UHFFFAOYSA-N
MW413.81 g/mol
LogP5.99
Rot. Bonds4

About 5-[4-chloro-3-(1,1-difluoroethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid

5-[4-chloro-3-(1,1-difluoroethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 118175967) has the molecular formula C21H14ClF2N3O2 and a molecular weight of 413.81 g/mol. Its IUPAC name is 5-[4-chloro-3-(1,1-difluoroethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

Compound Name5-[4-chloro-3-(1,1-difluoroethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid
PubChem CID118175967
Molecular FormulaC21H14ClF2N3O2
Molecular Weight413.81 g/mol
Exact Mass413.07
IUPAC Name5-[4-chloro-3-(1,1-difluoroethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESCC(F)(F)c1cc(Nc2nc3cc(C(=O)O)ccc3c3cnccc23)ccc1Cl
InChIInChI=1S/C21H14ClF2N3O2/c1-21(23,24)16-9-12(3-5-17(16)22)26-19-14-6-7-25-10-15(14)13-4-2-11(20(28)29)8-18(13)27-19/h2-10H,1H3,(H,26,27)(H,28,29)
InChIKeyHXUHRZHSQILWMF-UHFFFAOYSA-N
XLogP5.99
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.81
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[4-chloro-3-(1,1-difluoroethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-(1,1-difluoroethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The IUPAC name of 5-[4-chloro-3-(1,1-difluoroethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 118175967) is 5-[4-chloro-3-(1,1-difluoroethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid.
What is the SMILES notation for 5-[4-chloro-3-(1,1-difluoroethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The canonical SMILES for 5-[4-chloro-3-(1,1-difluoroethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid is CC(F)(F)c1cc(Nc2nc3cc(C(=O)O)ccc3c3cnccc23)ccc1Cl.
What is the InChIKey of 5-[4-chloro-3-(1,1-difluoroethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The InChIKey is HXUHRZHSQILWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF2N3O2/c1-21(23,24)16-9-12(3-5-17(16)22)26-19-14-6-7-25-10-15(14)13-4-2-11(20(28)29)8-18(13)27-19/h2-10H,1H3,(H,26,27)(H,28,29).
What are the key properties of 5-[4-chloro-3-(1,1-difluoroethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
5-[4-chloro-3-(1,1-difluoroethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 413.81 g/mol, XLogP of 5.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-(1,1-difluoroethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 118175967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).