1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone

C30H30FN7O2 — CID 129266325

IUPAC1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone
SMILESCC(=O)c1nnc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1NCc1cc(-c2cccnc2)ccc1F
InChIInChI=1S/C30H30FN7O2/c1-20(39)30-28(33-19-24-16-22(5-10-27(24)31)23-4-3-11-32-18-23)17-29(35-36-30)34-25-6-8-26(9-7-25)38-14-12-37(13-15-38)21(2)40/h3-11,16-18H,12-15,19H2,1-2H3,(H2,33,34,35)
InChIKeyWTFJRBFDVWYABR-UHFFFAOYSA-N
MW539.62 g/mol
LogP4.90
Rot. Bonds8

About 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone

1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone (PubChem CID 129266325) has the molecular formula C30H30FN7O2 and a molecular weight of 539.62 g/mol. Its IUPAC name is 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone
PubChem CID129266325
Molecular FormulaC30H30FN7O2
Molecular Weight539.62 g/mol
Exact Mass539.24
IUPAC Name1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone
SMILESCC(=O)c1nnc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1NCc1cc(-c2cccnc2)ccc1F
InChIInChI=1S/C30H30FN7O2/c1-20(39)30-28(33-19-24-16-22(5-10-27(24)31)23-4-3-11-32-18-23)17-29(35-36-30)34-25-6-8-26(9-7-25)38-14-12-37(13-15-38)21(2)40/h3-11,16-18H,12-15,19H2,1-2H3,(H2,33,34,35)
InChIKeyWTFJRBFDVWYABR-UHFFFAOYSA-N
XLogP4.90
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.62
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone?
The IUPAC name of 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone (CID 129266325) is 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone.
What is the SMILES notation for 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone?
The canonical SMILES for 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone is CC(=O)c1nnc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1NCc1cc(-c2cccnc2)ccc1F.
What is the InChIKey of 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone?
The InChIKey is WTFJRBFDVWYABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN7O2/c1-20(39)30-28(33-19-24-16-22(5-10-27(24)31)23-4-3-11-32-18-23)17-29(35-36-30)34-25-6-8-26(9-7-25)38-14-12-37(13-15-38)21(2)40/h3-11,16-18H,12-15,19H2,1-2H3,(H2,33,34,35).
What are the key properties of 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone?
1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone has a molecular weight of 539.62 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone is sourced from PubChem (CID 129266325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).