6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylic acid

C16H9ClF3N3O2 — CID 90077540

IUPAC6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylic acid
SMILESO=C(O)c1cnc2ccc(Cl)nc2c1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H9ClF3N3O2/c17-12-5-4-11-14(23-12)13(10(7-21-11)15(24)25)22-9-3-1-2-8(6-9)16(18,19)20/h1-7H,(H,21,22)(H,24,25)
InChIKeyIWCYJSDVRJOSEP-UHFFFAOYSA-N
MW367.71 g/mol
LogP4.74
Rot. Bonds3

About 6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylic acid

6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylic acid (PubChem CID 90077540) has the molecular formula C16H9ClF3N3O2 and a molecular weight of 367.71 g/mol. Its IUPAC name is 6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylic acid
PubChem CID90077540
Molecular FormulaC16H9ClF3N3O2
Molecular Weight367.71 g/mol
Exact Mass367.03
IUPAC Name6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylic acid
SMILESO=C(O)c1cnc2ccc(Cl)nc2c1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H9ClF3N3O2/c17-12-5-4-11-14(23-12)13(10(7-21-11)15(24)25)22-9-3-1-2-8(6-9)16(18,19)20/h1-7H,(H,21,22)(H,24,25)
InChIKeyIWCYJSDVRJOSEP-UHFFFAOYSA-N
XLogP4.74
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.71
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[(7-Chloroquinolin-4-yl)amino]benzoic acid
CID 686283
2-((7-(Trifluoromethyl)-4-quinolinyl)amino)benzoic acid
CID 169811
3-Quinolinecarboxylate deriv. 13
CID 5330509
2-[4-(2-Chloro-3-pyridinyl)phenyl]-3-methyl-1,7-naphthyridine-4-carboxylic acid
CID 145967932
3-Methyl-2-(4-phenylphenyl)-6-(trifluoromethyl)-1,7-naphthyridine-4-carboxylic acid
CID 145969067
2-[4-(2-Chloro-3-pyridinyl)phenyl]-3-methyl-6-(trifluoromethyl)-1,7-naphthyridine-4-carboxylic acid
CID 145970472
2-(3'-Chloro-2,4'-bipyridin-5-ylamino)-5-methylbenzoic acid
CID 66766326
US10174026, Example 112
CID 117637289
US10174026, Example 114
CID 117637337
US10174026, Example 136
CID 117637340
2-(Trifluoromethyl)-1,6-naphthyridine-3-carboxylic acid
CID 2777539
6-Chloro-4-phenyl-2-[(pyridin-2-ylmethylamino)methyl]quinoline-3-carboxylic acid
CID 162647689

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylic acid (CID 90077540) is 6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylic acid is O=C(O)c1cnc2ccc(Cl)nc2c1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylic acid?
The InChIKey is IWCYJSDVRJOSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF3N3O2/c17-12-5-4-11-14(23-12)13(10(7-21-11)15(24)25)22-9-3-1-2-8(6-9)16(18,19)20/h1-7H,(H,21,22)(H,24,25).
What are the key properties of 6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylic acid?
6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylic acid has a molecular weight of 367.71 g/mol, XLogP of 4.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 90077540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).