4-[3-(dimethylamino)propylamino]-2-oxo-1-phenyl-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonitrile

C21H20F3N5O — CID 162752614

IUPAC4-[3-(dimethylamino)propylamino]-2-oxo-1-phenyl-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonitrile
SMILESCN(C)CCCNc1c(C#N)c(=O)n(-c2ccccc2)c2nc(C(F)(F)F)ccc12
InChIInChI=1S/C21H20F3N5O/c1-28(2)12-6-11-26-18-15-9-10-17(21(22,23)24)27-19(15)29(20(30)16(18)13-25)14-7-4-3-5-8-14/h3-5,7-10,26H,6,11-12H2,1-2H3
InChIKeyAUQQDRIRRUZRBX-UHFFFAOYSA-N
MW415.42 g/mol
LogP3.64
Rot. Bonds6

About 4-[3-(dimethylamino)propylamino]-2-oxo-1-phenyl-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonitrile

4-[3-(dimethylamino)propylamino]-2-oxo-1-phenyl-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonitrile (PubChem CID 162752614) has the molecular formula C21H20F3N5O and a molecular weight of 415.42 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propylamino]-2-oxo-1-phenyl-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[3-(dimethylamino)propylamino]-2-oxo-1-phenyl-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonitrile
PubChem CID162752614
Molecular FormulaC21H20F3N5O
Molecular Weight415.42 g/mol
Exact Mass415.16
IUPAC Name4-[3-(dimethylamino)propylamino]-2-oxo-1-phenyl-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonitrile
SMILESCN(C)CCCNc1c(C#N)c(=O)n(-c2ccccc2)c2nc(C(F)(F)F)ccc12
InChIInChI=1S/C21H20F3N5O/c1-28(2)12-6-11-26-18-15-9-10-17(21(22,23)24)27-19(15)29(20(30)16(18)13-25)14-7-4-3-5-8-14/h3-5,7-10,26H,6,11-12H2,1-2H3
InChIKeyAUQQDRIRRUZRBX-UHFFFAOYSA-N
XLogP3.64
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)propylamino]-2-oxo-1-phenyl-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonitrile?
The IUPAC name of 4-[3-(dimethylamino)propylamino]-2-oxo-1-phenyl-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonitrile (CID 162752614) is 4-[3-(dimethylamino)propylamino]-2-oxo-1-phenyl-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonitrile.
What is the SMILES notation for 4-[3-(dimethylamino)propylamino]-2-oxo-1-phenyl-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonitrile?
The canonical SMILES for 4-[3-(dimethylamino)propylamino]-2-oxo-1-phenyl-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonitrile is CN(C)CCCNc1c(C#N)c(=O)n(-c2ccccc2)c2nc(C(F)(F)F)ccc12.
What is the InChIKey of 4-[3-(dimethylamino)propylamino]-2-oxo-1-phenyl-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonitrile?
The InChIKey is AUQQDRIRRUZRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O/c1-28(2)12-6-11-26-18-15-9-10-17(21(22,23)24)27-19(15)29(20(30)16(18)13-25)14-7-4-3-5-8-14/h3-5,7-10,26H,6,11-12H2,1-2H3.
What are the key properties of 4-[3-(dimethylamino)propylamino]-2-oxo-1-phenyl-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonitrile?
4-[3-(dimethylamino)propylamino]-2-oxo-1-phenyl-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonitrile has a molecular weight of 415.42 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propylamino]-2-oxo-1-phenyl-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonitrile is sourced from PubChem (CID 162752614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).