5-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxobenzo[h][1,6]naphthyridin-9-yl]pyridine-2-carbonitrile

C25H12F4N4O — CID 54586162

IUPAC5-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxobenzo[h][1,6]naphthyridin-9-yl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(C(F)(F)F)c5)c4c3c2)cn1
InChIInChI=1S/C25H12F4N4O/c26-21-6-5-18(10-20(21)25(27,28)29)33-23(34)8-3-16-13-32-22-7-2-14(9-19(22)24(16)33)15-1-4-17(11-30)31-12-15/h1-10,12-13H
InChIKeyPBEHJFYEBNZKRF-UHFFFAOYSA-N
MW460.39 g/mol
LogP5.63
Rot. Bonds2

About 5-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxobenzo[h][1,6]naphthyridin-9-yl]pyridine-2-carbonitrile

5-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxobenzo[h][1,6]naphthyridin-9-yl]pyridine-2-carbonitrile (PubChem CID 54586162) has the molecular formula C25H12F4N4O and a molecular weight of 460.39 g/mol. Its IUPAC name is 5-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxobenzo[h][1,6]naphthyridin-9-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxobenzo[h][1,6]naphthyridin-9-yl]pyridine-2-carbonitrile
PubChem CID54586162
Molecular FormulaC25H12F4N4O
Molecular Weight460.39 g/mol
Exact Mass460.09
IUPAC Name5-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxobenzo[h][1,6]naphthyridin-9-yl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(C(F)(F)F)c5)c4c3c2)cn1
InChIInChI=1S/C25H12F4N4O/c26-21-6-5-18(10-20(21)25(27,28)29)33-23(34)8-3-16-13-32-22-7-2-14(9-19(22)24(16)33)15-1-4-17(11-30)31-12-15/h1-10,12-13H
InChIKeyPBEHJFYEBNZKRF-UHFFFAOYSA-N
XLogP5.63
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.39
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxobenzo[h][1,6]naphthyridin-9-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxobenzo[h][1,6]naphthyridin-9-yl]pyridine-2-carbonitrile (CID 54586162) is 5-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxobenzo[h][1,6]naphthyridin-9-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxobenzo[h][1,6]naphthyridin-9-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxobenzo[h][1,6]naphthyridin-9-yl]pyridine-2-carbonitrile is N#Cc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(C(F)(F)F)c5)c4c3c2)cn1.
What is the InChIKey of 5-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxobenzo[h][1,6]naphthyridin-9-yl]pyridine-2-carbonitrile?
The InChIKey is PBEHJFYEBNZKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12F4N4O/c26-21-6-5-18(10-20(21)25(27,28)29)33-23(34)8-3-16-13-32-22-7-2-14(9-19(22)24(16)33)15-1-4-17(11-30)31-12-15/h1-10,12-13H.
What are the key properties of 5-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxobenzo[h][1,6]naphthyridin-9-yl]pyridine-2-carbonitrile?
5-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxobenzo[h][1,6]naphthyridin-9-yl]pyridine-2-carbonitrile has a molecular weight of 460.39 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxobenzo[h][1,6]naphthyridin-9-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 54586162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).