9-(6-amino-5-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one

C25H17F3N4O2 — CID 155249685

IUPAC9-(6-amino-5-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESCOc1cc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cnc1N
InChIInChI=1S/C25H17F3N4O2/c1-34-21-10-16(13-31-24(21)29)14-5-7-20-19(9-14)23-15(12-30-20)6-8-22(33)32(23)18-4-2-3-17(11-18)25(26,27)28/h2-13H,1H3,(H2,29,31)
InChIKeyNGATXRNAXDWFTG-UHFFFAOYSA-N
MW462.43 g/mol
LogP5.21
Rot. Bonds3

About 9-(6-amino-5-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one

9-(6-amino-5-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (PubChem CID 155249685) has the molecular formula C25H17F3N4O2 and a molecular weight of 462.43 g/mol. Its IUPAC name is 9-(6-amino-5-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name9-(6-amino-5-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
PubChem CID155249685
Molecular FormulaC25H17F3N4O2
Molecular Weight462.43 g/mol
Exact Mass462.13
IUPAC Name9-(6-amino-5-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESCOc1cc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cnc1N
InChIInChI=1S/C25H17F3N4O2/c1-34-21-10-16(13-31-24(21)29)14-5-7-20-19(9-14)23-15(12-30-20)6-8-22(33)32(23)18-4-2-3-17(11-18)25(26,27)28/h2-13H,1H3,(H2,29,31)
InChIKeyNGATXRNAXDWFTG-UHFFFAOYSA-N
XLogP5.21
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.43
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 9-(6-amino-5-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 9-(6-amino-5-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (CID 155249685) is 9-(6-amino-5-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 9-(6-amino-5-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 9-(6-amino-5-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is COc1cc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cnc1N.
What is the InChIKey of 9-(6-amino-5-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The InChIKey is NGATXRNAXDWFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N4O2/c1-34-21-10-16(13-31-24(21)29)14-5-7-20-19(9-14)23-15(12-30-20)6-8-22(33)32(23)18-4-2-3-17(11-18)25(26,27)28/h2-13H,1H3,(H2,29,31).
What are the key properties of 9-(6-amino-5-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
9-(6-amino-5-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one has a molecular weight of 462.43 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-amino-5-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 155249685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).