1-[4-[4-[[6-acetyl-5-[(3,5-difluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]piperazin-1-yl]propan-1-one

C26H28F2N6O2 — CID 129266246

IUPAC1-[4-[4-[[6-acetyl-5-[(3,5-difluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2ccc(Nc3cc(NCc4cc(F)cc(F)c4)c(C(C)=O)nn3)cc2)CC1
InChIInChI=1S/C26H28F2N6O2/c1-3-25(36)34-10-8-33(9-11-34)22-6-4-21(5-7-22)30-24-15-23(26(17(2)35)32-31-24)29-16-18-12-19(27)14-20(28)13-18/h4-7,12-15H,3,8-11,16H2,1-2H3,(H2,29,30,31)
InChIKeyWCXPNFAZYYVPBX-UHFFFAOYSA-N
MW494.55 g/mol
LogP4.37
Rot. Bonds8

About 1-[4-[4-[[6-acetyl-5-[(3,5-difluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]piperazin-1-yl]propan-1-one

1-[4-[4-[[6-acetyl-5-[(3,5-difluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]piperazin-1-yl]propan-1-one (PubChem CID 129266246) has the molecular formula C26H28F2N6O2 and a molecular weight of 494.55 g/mol. Its IUPAC name is 1-[4-[4-[[6-acetyl-5-[(3,5-difluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[4-[[6-acetyl-5-[(3,5-difluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]piperazin-1-yl]propan-1-one
PubChem CID129266246
Molecular FormulaC26H28F2N6O2
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC Name1-[4-[4-[[6-acetyl-5-[(3,5-difluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2ccc(Nc3cc(NCc4cc(F)cc(F)c4)c(C(C)=O)nn3)cc2)CC1
InChIInChI=1S/C26H28F2N6O2/c1-3-25(36)34-10-8-33(9-11-34)22-6-4-21(5-7-22)30-24-15-23(26(17(2)35)32-31-24)29-16-18-12-19(27)14-20(28)13-18/h4-7,12-15H,3,8-11,16H2,1-2H3,(H2,29,30,31)
InChIKeyWCXPNFAZYYVPBX-UHFFFAOYSA-N
XLogP4.37
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.37
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-[4-[4-[[6-acetyl-5-[(3,5-difluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[4-[[6-acetyl-5-[(3,5-difluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]piperazin-1-yl]propan-1-one (CID 129266246) is 1-[4-[4-[[6-acetyl-5-[(3,5-difluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[4-[[6-acetyl-5-[(3,5-difluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[4-[[6-acetyl-5-[(3,5-difluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2ccc(Nc3cc(NCc4cc(F)cc(F)c4)c(C(C)=O)nn3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[[6-acetyl-5-[(3,5-difluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]piperazin-1-yl]propan-1-one?
The InChIKey is WCXPNFAZYYVPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O2/c1-3-25(36)34-10-8-33(9-11-34)22-6-4-21(5-7-22)30-24-15-23(26(17(2)35)32-31-24)29-16-18-12-19(27)14-20(28)13-18/h4-7,12-15H,3,8-11,16H2,1-2H3,(H2,29,30,31).
What are the key properties of 1-[4-[4-[[6-acetyl-5-[(3,5-difluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]piperazin-1-yl]propan-1-one?
1-[4-[4-[[6-acetyl-5-[(3,5-difluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 494.55 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[6-acetyl-5-[(3,5-difluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 129266246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).