2-methyl-N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]propanamide

C28H21F3N4O2 — CID 155249737

IUPAC2-methyl-N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]propanamide
SMILESCC(C)C(=O)Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1
InChIInChI=1S/C28H21F3N4O2/c1-16(2)27(37)34-24-10-7-18(14-33-24)17-6-9-23-22(12-17)26-19(15-32-23)8-11-25(36)35(26)21-5-3-4-20(13-21)28(29,30)31/h3-16H,1-2H3,(H,33,34,37)
InChIKeyDAGXYTHYUOHWKK-UHFFFAOYSA-N
MW502.50 g/mol
LogP6.21
Rot. Bonds4

About 2-methyl-N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]propanamide

2-methyl-N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]propanamide (PubChem CID 155249737) has the molecular formula C28H21F3N4O2 and a molecular weight of 502.50 g/mol. Its IUPAC name is 2-methyl-N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]propanamide
PubChem CID155249737
Molecular FormulaC28H21F3N4O2
Molecular Weight502.50 g/mol
Exact Mass502.16
IUPAC Name2-methyl-N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]propanamide
SMILESCC(C)C(=O)Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1
InChIInChI=1S/C28H21F3N4O2/c1-16(2)27(37)34-24-10-7-18(14-33-24)17-6-9-23-22(12-17)26-19(15-32-23)8-11-25(36)35(26)21-5-3-4-20(13-21)28(29,30)31/h3-16H,1-2H3,(H,33,34,37)
InChIKeyDAGXYTHYUOHWKK-UHFFFAOYSA-N
XLogP6.21
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.50
LogP ≤ 56.21
H-Bond Donors ≤ 51
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 2-methyl-N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]propanamide?
The IUPAC name of 2-methyl-N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]propanamide (CID 155249737) is 2-methyl-N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]propanamide.
What is the SMILES notation for 2-methyl-N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]propanamide?
The canonical SMILES for 2-methyl-N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]propanamide is CC(C)C(=O)Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1.
What is the InChIKey of 2-methyl-N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]propanamide?
The InChIKey is DAGXYTHYUOHWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N4O2/c1-16(2)27(37)34-24-10-7-18(14-33-24)17-6-9-23-22(12-17)26-19(15-32-23)8-11-25(36)35(26)21-5-3-4-20(13-21)28(29,30)31/h3-16H,1-2H3,(H,33,34,37).
What are the key properties of 2-methyl-N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]propanamide?
2-methyl-N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]propanamide has a molecular weight of 502.50 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]propanamide is sourced from PubChem (CID 155249737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).