5-chloro-2-(trifluoromethyl)-1,6-naphthyridine;2-[2-(dimethylamino)ethenyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid;2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one

C29H20ClF9N6O3 — CID 173165327

IUPAC5-chloro-2-(trifluoromethyl)-1,6-naphthyridine;2-[2-(dimethylamino)ethenyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid;2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one
SMILESCN(C)C=Cc1nc(C(F)(F)F)ccc1C(=O)O.FC(F)(F)c1ccc2c(Cl)nccc2n1.O=c1[nH]ccc2nc(C(F)(F)F)ccc12
InChIInChI=1S/C11H11F3N2O2.C9H4ClF3N2.C9H5F3N2O/c1-16(2)6-5-8-7(10(17)18)3-4-9(15-8)11(12,13)14;10-8-5-1-2-7(9(11,12)13)15-6(5)3-4-14-8;10-9(11,12)7-2-1-5-6(14-7)3-4-13-8(5)15/h3-6H,1-2H3,(H,17,18);1-4H;1-4H,(H,13,15)
InChIKeyGSFKNXGDPAAMQM-UHFFFAOYSA-N
MW706.95 g/mol
LogP7.57
Rot. Bonds3

About 5-chloro-2-(trifluoromethyl)-1,6-naphthyridine;2-[2-(dimethylamino)ethenyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid;2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one

5-chloro-2-(trifluoromethyl)-1,6-naphthyridine;2-[2-(dimethylamino)ethenyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid;2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one (PubChem CID 173165327) has the molecular formula C29H20ClF9N6O3 and a molecular weight of 706.95 g/mol. Its IUPAC name is 5-chloro-2-(trifluoromethyl)-1,6-naphthyridine;2-[2-(dimethylamino)ethenyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid;2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one.

Molecular Properties

Compound Name5-chloro-2-(trifluoromethyl)-1,6-naphthyridine;2-[2-(dimethylamino)ethenyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid;2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one
PubChem CID173165327
Molecular FormulaC29H20ClF9N6O3
Molecular Weight706.95 g/mol
Exact Mass706.11
IUPAC Name5-chloro-2-(trifluoromethyl)-1,6-naphthyridine;2-[2-(dimethylamino)ethenyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid;2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one
SMILESCN(C)C=Cc1nc(C(F)(F)F)ccc1C(=O)O.FC(F)(F)c1ccc2c(Cl)nccc2n1.O=c1[nH]ccc2nc(C(F)(F)F)ccc12
InChIInChI=1S/C11H11F3N2O2.C9H4ClF3N2.C9H5F3N2O/c1-16(2)6-5-8-7(10(17)18)3-4-9(15-8)11(12,13)14;10-8-5-1-2-7(9(11,12)13)15-6(5)3-4-14-8;10-9(11,12)7-2-1-5-6(14-7)3-4-13-8(5)15/h3-6H,1-2H3,(H,17,18);1-4H;1-4H,(H,13,15)
InChIKeyGSFKNXGDPAAMQM-UHFFFAOYSA-N
XLogP7.57
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.95
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(trifluoromethyl)-1,6-naphthyridine;2-[2-(dimethylamino)ethenyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid;2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one?
The IUPAC name of 5-chloro-2-(trifluoromethyl)-1,6-naphthyridine;2-[2-(dimethylamino)ethenyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid;2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one (CID 173165327) is 5-chloro-2-(trifluoromethyl)-1,6-naphthyridine;2-[2-(dimethylamino)ethenyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid;2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one.
What is the SMILES notation for 5-chloro-2-(trifluoromethyl)-1,6-naphthyridine;2-[2-(dimethylamino)ethenyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid;2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one?
The canonical SMILES for 5-chloro-2-(trifluoromethyl)-1,6-naphthyridine;2-[2-(dimethylamino)ethenyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid;2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one is CN(C)C=Cc1nc(C(F)(F)F)ccc1C(=O)O.FC(F)(F)c1ccc2c(Cl)nccc2n1.O=c1[nH]ccc2nc(C(F)(F)F)ccc12.
What is the InChIKey of 5-chloro-2-(trifluoromethyl)-1,6-naphthyridine;2-[2-(dimethylamino)ethenyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid;2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one?
The InChIKey is GSFKNXGDPAAMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O2.C9H4ClF3N2.C9H5F3N2O/c1-16(2)6-5-8-7(10(17)18)3-4-9(15-8)11(12,13)14;10-8-5-1-2-7(9(11,12)13)15-6(5)3-4-14-8;10-9(11,12)7-2-1-5-6(14-7)3-4-13-8(5)15/h3-6H,1-2H3,(H,17,18);1-4H;1-4H,(H,13,15).
What are the key properties of 5-chloro-2-(trifluoromethyl)-1,6-naphthyridine;2-[2-(dimethylamino)ethenyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid;2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one?
5-chloro-2-(trifluoromethyl)-1,6-naphthyridine;2-[2-(dimethylamino)ethenyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid;2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one has a molecular weight of 706.95 g/mol, XLogP of 7.57, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(trifluoromethyl)-1,6-naphthyridine;2-[2-(dimethylamino)ethenyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid;2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one is sourced from PubChem (CID 173165327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).