9-(6-amino-3-pyridinyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one

C24H14F4N4O — CID 51350805

IUPAC9-(6-amino-3-pyridinyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESNc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(C(F)(F)F)c5)c4c3c2)cn1
InChIInChI=1S/C24H14F4N4O/c25-19-5-4-16(10-18(19)24(26,27)28)32-22(33)8-3-15-12-30-20-6-1-13(9-17(20)23(15)32)14-2-7-21(29)31-11-14/h1-12H,(H2,29,31)
InChIKeyMXRMEHBVJBSIPI-UHFFFAOYSA-N
MW450.40 g/mol
LogP5.34
Rot. Bonds2

About 9-(6-amino-3-pyridinyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one

9-(6-amino-3-pyridinyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (PubChem CID 51350805) has the molecular formula C24H14F4N4O and a molecular weight of 450.40 g/mol. Its IUPAC name is 9-(6-amino-3-pyridinyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name9-(6-amino-3-pyridinyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
PubChem CID51350805
Molecular FormulaC24H14F4N4O
Molecular Weight450.40 g/mol
Exact Mass450.11
IUPAC Name9-(6-amino-3-pyridinyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESNc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(C(F)(F)F)c5)c4c3c2)cn1
InChIInChI=1S/C24H14F4N4O/c25-19-5-4-16(10-18(19)24(26,27)28)32-22(33)8-3-15-12-30-20-6-1-13(9-17(20)23(15)32)14-2-7-21(29)31-11-14/h1-12H,(H2,29,31)
InChIKeyMXRMEHBVJBSIPI-UHFFFAOYSA-N
XLogP5.34
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.40
LogP ≤ 55.34
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 9-(6-amino-3-pyridinyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 9-(6-amino-3-pyridinyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (CID 51350805) is 9-(6-amino-3-pyridinyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 9-(6-amino-3-pyridinyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 9-(6-amino-3-pyridinyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(C(F)(F)F)c5)c4c3c2)cn1.
What is the InChIKey of 9-(6-amino-3-pyridinyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The InChIKey is MXRMEHBVJBSIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F4N4O/c25-19-5-4-16(10-18(19)24(26,27)28)32-22(33)8-3-15-12-30-20-6-1-13(9-17(20)23(15)32)14-2-7-21(29)31-11-14/h1-12H,(H2,29,31).
What are the key properties of 9-(6-amino-3-pyridinyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
9-(6-amino-3-pyridinyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one has a molecular weight of 450.40 g/mol, XLogP of 5.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-amino-3-pyridinyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 51350805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).