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

C24H16F3N5O — CID 155561313

IUPAC9-[(6-amino-2-pyridinyl)amino]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESNc1cccc(Nc2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)n1
InChIInChI=1S/C24H16F3N5O/c25-24(26,27)15-3-1-4-17(11-15)32-22(33)10-7-14-13-29-19-9-8-16(12-18(19)23(14)32)30-21-6-2-5-20(28)31-21/h1-13H,(H3,28,30,31)
InChIKeyQVENPQQUNGLDQE-UHFFFAOYSA-N
MW447.42 g/mol
LogP5.28
Rot. Bonds3

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

9-[(6-amino-2-pyridinyl)amino]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (PubChem CID 155561313) has the molecular formula C24H16F3N5O and a molecular weight of 447.42 g/mol. Its IUPAC name is 9-[(6-amino-2-pyridinyl)amino]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name9-[(6-amino-2-pyridinyl)amino]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
PubChem CID155561313
Molecular FormulaC24H16F3N5O
Molecular Weight447.42 g/mol
Exact Mass447.13
IUPAC Name9-[(6-amino-2-pyridinyl)amino]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESNc1cccc(Nc2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)n1
InChIInChI=1S/C24H16F3N5O/c25-24(26,27)15-3-1-4-17(11-15)32-22(33)10-7-14-13-29-19-9-8-16(12-18(19)23(14)32)30-21-6-2-5-20(28)31-21/h1-13H,(H3,28,30,31)
InChIKeyQVENPQQUNGLDQE-UHFFFAOYSA-N
XLogP5.28
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.42
LogP ≤ 55.28
H-Bond Donors ≤ 52
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-2-pyridinyl)amino]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 9-[(6-amino-2-pyridinyl)amino]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (CID 155561313) is 9-[(6-amino-2-pyridinyl)amino]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 9-[(6-amino-2-pyridinyl)amino]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 9-[(6-amino-2-pyridinyl)amino]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is Nc1cccc(Nc2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)n1.
What is the InChIKey of 9-[(6-amino-2-pyridinyl)amino]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The InChIKey is QVENPQQUNGLDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N5O/c25-24(26,27)15-3-1-4-17(11-15)32-22(33)10-7-14-13-29-19-9-8-16(12-18(19)23(14)32)30-21-6-2-5-20(28)31-21/h1-13H,(H3,28,30,31).
What are the key properties of 9-[(6-amino-2-pyridinyl)amino]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
9-[(6-amino-2-pyridinyl)amino]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one has a molecular weight of 447.42 g/mol, XLogP of 5.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(6-amino-2-pyridinyl)amino]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 155561313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).