1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3,5-difluorophenyl)methylamino]pyridazin-3-yl]ethanone

C25H26F2N6O2 — CID 129266240

IUPAC1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3,5-difluorophenyl)methylamino]pyridazin-3-yl]ethanone
SMILESCC(=O)c1nnc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1NCc1cc(F)cc(F)c1
InChIInChI=1S/C25H26F2N6O2/c1-16(34)25-23(28-15-18-11-19(26)13-20(27)12-18)14-24(30-31-25)29-21-3-5-22(6-4-21)33-9-7-32(8-10-33)17(2)35/h3-6,11-14H,7-10,15H2,1-2H3,(H2,28,29,30)
InChIKeyMSEFJQVQOSCYRY-UHFFFAOYSA-N
MW480.52 g/mol
LogP3.98
Rot. Bonds7

About 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3,5-difluorophenyl)methylamino]pyridazin-3-yl]ethanone

1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3,5-difluorophenyl)methylamino]pyridazin-3-yl]ethanone (PubChem CID 129266240) has the molecular formula C25H26F2N6O2 and a molecular weight of 480.52 g/mol. Its IUPAC name is 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3,5-difluorophenyl)methylamino]pyridazin-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3,5-difluorophenyl)methylamino]pyridazin-3-yl]ethanone
PubChem CID129266240
Molecular FormulaC25H26F2N6O2
Molecular Weight480.52 g/mol
Exact Mass480.21
IUPAC Name1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3,5-difluorophenyl)methylamino]pyridazin-3-yl]ethanone
SMILESCC(=O)c1nnc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1NCc1cc(F)cc(F)c1
InChIInChI=1S/C25H26F2N6O2/c1-16(34)25-23(28-15-18-11-19(26)13-20(27)12-18)14-24(30-31-25)29-21-3-5-22(6-4-21)33-9-7-32(8-10-33)17(2)35/h3-6,11-14H,7-10,15H2,1-2H3,(H2,28,29,30)
InChIKeyMSEFJQVQOSCYRY-UHFFFAOYSA-N
XLogP3.98
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3,5-difluorophenyl)methylamino]pyridazin-3-yl]ethanone?
The IUPAC name of 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3,5-difluorophenyl)methylamino]pyridazin-3-yl]ethanone (CID 129266240) is 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3,5-difluorophenyl)methylamino]pyridazin-3-yl]ethanone.
What is the SMILES notation for 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3,5-difluorophenyl)methylamino]pyridazin-3-yl]ethanone?
The canonical SMILES for 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3,5-difluorophenyl)methylamino]pyridazin-3-yl]ethanone is CC(=O)c1nnc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1NCc1cc(F)cc(F)c1.
What is the InChIKey of 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3,5-difluorophenyl)methylamino]pyridazin-3-yl]ethanone?
The InChIKey is MSEFJQVQOSCYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O2/c1-16(34)25-23(28-15-18-11-19(26)13-20(27)12-18)14-24(30-31-25)29-21-3-5-22(6-4-21)33-9-7-32(8-10-33)17(2)35/h3-6,11-14H,7-10,15H2,1-2H3,(H2,28,29,30).
What are the key properties of 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3,5-difluorophenyl)methylamino]pyridazin-3-yl]ethanone?
1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3,5-difluorophenyl)methylamino]pyridazin-3-yl]ethanone has a molecular weight of 480.52 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3,5-difluorophenyl)methylamino]pyridazin-3-yl]ethanone is sourced from PubChem (CID 129266240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).