5-[2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile

C23H11F3N6O2 — CID 73438212

IUPAC5-[2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1
InChIInChI=1S/C23H11F3N6O2/c24-23(25,26)13-2-1-3-15(8-13)32-20-16(21(33)31-22(32)34)11-29-18-7-6-17(30-19(18)20)12-4-5-14(9-27)28-10-12/h1-8,10-11H,(H,31,33,34)
InChIKeyLUNYADFRIJWIEN-UHFFFAOYSA-N
MW460.38 g/mol
LogP3.57
Rot. Bonds2

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

5-[2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile (PubChem CID 73438212) has the molecular formula C23H11F3N6O2 and a molecular weight of 460.38 g/mol. Its IUPAC name is 5-[2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile
PubChem CID73438212
Molecular FormulaC23H11F3N6O2
Molecular Weight460.38 g/mol
Exact Mass460.09
IUPAC Name5-[2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1
InChIInChI=1S/C23H11F3N6O2/c24-23(25,26)13-2-1-3-15(8-13)32-20-16(21(33)31-22(32)34)11-29-18-7-6-17(30-19(18)20)12-4-5-14(9-27)28-10-12/h1-8,10-11H,(H,31,33,34)
InChIKeyLUNYADFRIJWIEN-UHFFFAOYSA-N
XLogP3.57
TPSA117.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-[2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile (CID 73438212) is 5-[2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile is N#Cc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.
What is the InChIKey of 5-[2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile?
The InChIKey is LUNYADFRIJWIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H11F3N6O2/c24-23(25,26)13-2-1-3-15(8-13)32-20-16(21(33)31-22(32)34)11-29-18-7-6-17(30-19(18)20)12-4-5-14(9-27)28-10-12/h1-8,10-11H,(H,31,33,34).
What are the key properties of 5-[2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile?
5-[2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile has a molecular weight of 460.38 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 73438212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).