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

C28H23F3N6O — CID 58525082

IUPAC9-(6-amino-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESNc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3c2)cn1
InChIInChI=1S/C28H23F3N6O/c29-28(30,31)22-14-20(4-6-24(22)36-11-9-33-10-12-36)37-26(38)8-3-19-16-34-23-5-1-17(13-21(23)27(19)37)18-2-7-25(32)35-15-18/h1-8,13-16,33H,9-12H2,(H2,32,35)
InChIKeyZONJJSFXGYLLPM-UHFFFAOYSA-N
MW516.53 g/mol
LogP4.61
Rot. Bonds3

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

9-(6-amino-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (PubChem CID 58525082) has the molecular formula C28H23F3N6O and a molecular weight of 516.53 g/mol. Its IUPAC name is 9-(6-amino-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name9-(6-amino-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
PubChem CID58525082
Molecular FormulaC28H23F3N6O
Molecular Weight516.53 g/mol
Exact Mass516.19
IUPAC Name9-(6-amino-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESNc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3c2)cn1
InChIInChI=1S/C28H23F3N6O/c29-28(30,31)22-14-20(4-6-24(22)36-11-9-33-10-12-36)37-26(38)8-3-19-16-34-23-5-1-17(13-21(23)27(19)37)18-2-7-25(32)35-15-18/h1-8,13-16,33H,9-12H2,(H2,32,35)
InChIKeyZONJJSFXGYLLPM-UHFFFAOYSA-N
XLogP4.61
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.53
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 9-(6-amino-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (CID 58525082) is 9-(6-amino-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 9-(6-amino-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 9-(6-amino-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3c2)cn1.
What is the InChIKey of 9-(6-amino-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The InChIKey is ZONJJSFXGYLLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6O/c29-28(30,31)22-14-20(4-6-24(22)36-11-9-33-10-12-36)37-26(38)8-3-19-16-34-23-5-1-17(13-21(23)27(19)37)18-2-7-25(32)35-15-18/h1-8,13-16,33H,9-12H2,(H2,32,35).
What are the key properties of 9-(6-amino-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
9-(6-amino-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one has a molecular weight of 516.53 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-amino-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 58525082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).