9-[6-(hydroxymethyl)-3-pyridinyl]-5-(2,4,6-trifluoroanilino)-2H-benzo[h][2,6]naphthyridin-1-one

C24H15F3N4O2 — CID 25226942

IUPAC9-[6-(hydroxymethyl)-3-pyridinyl]-5-(2,4,6-trifluoroanilino)-2H-benzo[h][2,6]naphthyridin-1-one
SMILESO=c1[nH]ccc2c(Nc3c(F)cc(F)cc3F)nc3ccc(-c4ccc(CO)nc4)cc3c12
InChIInChI=1S/C24H15F3N4O2/c25-14-8-18(26)22(19(27)9-14)31-23-16-5-6-28-24(33)21(16)17-7-12(2-4-20(17)30-23)13-1-3-15(11-32)29-10-13/h1-10,32H,11H2,(H,28,33)(H,30,31)
InChIKeyBPEJTWHMYLFHAR-UHFFFAOYSA-N
MW448.40 g/mol
LogP4.79
Rot. Bonds4

About 9-[6-(hydroxymethyl)-3-pyridinyl]-5-(2,4,6-trifluoroanilino)-2H-benzo[h][2,6]naphthyridin-1-one

9-[6-(hydroxymethyl)-3-pyridinyl]-5-(2,4,6-trifluoroanilino)-2H-benzo[h][2,6]naphthyridin-1-one (PubChem CID 25226942) has the molecular formula C24H15F3N4O2 and a molecular weight of 448.40 g/mol. Its IUPAC name is 9-[6-(hydroxymethyl)-3-pyridinyl]-5-(2,4,6-trifluoroanilino)-2H-benzo[h][2,6]naphthyridin-1-one.

Molecular Properties

Compound Name9-[6-(hydroxymethyl)-3-pyridinyl]-5-(2,4,6-trifluoroanilino)-2H-benzo[h][2,6]naphthyridin-1-one
PubChem CID25226942
Molecular FormulaC24H15F3N4O2
Molecular Weight448.40 g/mol
Exact Mass448.11
IUPAC Name9-[6-(hydroxymethyl)-3-pyridinyl]-5-(2,4,6-trifluoroanilino)-2H-benzo[h][2,6]naphthyridin-1-one
SMILESO=c1[nH]ccc2c(Nc3c(F)cc(F)cc3F)nc3ccc(-c4ccc(CO)nc4)cc3c12
InChIInChI=1S/C24H15F3N4O2/c25-14-8-18(26)22(19(27)9-14)31-23-16-5-6-28-24(33)21(16)17-7-12(2-4-20(17)30-23)13-1-3-15(11-32)29-10-13/h1-10,32H,11H2,(H,28,33)(H,30,31)
InChIKeyBPEJTWHMYLFHAR-UHFFFAOYSA-N
XLogP4.79
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-[6-(hydroxymethyl)-3-pyridinyl]-5-(2,4,6-trifluoroanilino)-2H-benzo[h][2,6]naphthyridin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[6-(hydroxymethyl)-3-pyridinyl]-5-(2,4,6-trifluoroanilino)-2H-benzo[h][2,6]naphthyridin-1-one?
The IUPAC name of 9-[6-(hydroxymethyl)-3-pyridinyl]-5-(2,4,6-trifluoroanilino)-2H-benzo[h][2,6]naphthyridin-1-one (CID 25226942) is 9-[6-(hydroxymethyl)-3-pyridinyl]-5-(2,4,6-trifluoroanilino)-2H-benzo[h][2,6]naphthyridin-1-one.
What is the SMILES notation for 9-[6-(hydroxymethyl)-3-pyridinyl]-5-(2,4,6-trifluoroanilino)-2H-benzo[h][2,6]naphthyridin-1-one?
The canonical SMILES for 9-[6-(hydroxymethyl)-3-pyridinyl]-5-(2,4,6-trifluoroanilino)-2H-benzo[h][2,6]naphthyridin-1-one is O=c1[nH]ccc2c(Nc3c(F)cc(F)cc3F)nc3ccc(-c4ccc(CO)nc4)cc3c12.
What is the InChIKey of 9-[6-(hydroxymethyl)-3-pyridinyl]-5-(2,4,6-trifluoroanilino)-2H-benzo[h][2,6]naphthyridin-1-one?
The InChIKey is BPEJTWHMYLFHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N4O2/c25-14-8-18(26)22(19(27)9-14)31-23-16-5-6-28-24(33)21(16)17-7-12(2-4-20(17)30-23)13-1-3-15(11-32)29-10-13/h1-10,32H,11H2,(H,28,33)(H,30,31).
What are the key properties of 9-[6-(hydroxymethyl)-3-pyridinyl]-5-(2,4,6-trifluoroanilino)-2H-benzo[h][2,6]naphthyridin-1-one?
9-[6-(hydroxymethyl)-3-pyridinyl]-5-(2,4,6-trifluoroanilino)-2H-benzo[h][2,6]naphthyridin-1-one has a molecular weight of 448.40 g/mol, XLogP of 4.79, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-(hydroxymethyl)-3-pyridinyl]-5-(2,4,6-trifluoroanilino)-2H-benzo[h][2,6]naphthyridin-1-one is sourced from PubChem (CID 25226942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).