5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-(2,2-dimethylpropoxy)pyridazin-3-one

C26H31F2N5O4S — CID 25069555

IUPAC5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-(2,2-dimethylpropoxy)pyridazin-3-one
SMILESCC(C)(C)COc1c(N2CCN(S(=O)(=O)Cc3cccc(N)c3)CC2)cnn(-c2cc(F)cc(F)c2)c1=O
InChIInChI=1S/C26H31F2N5O4S/c1-26(2,3)17-37-24-23(15-30-33(25(24)34)22-13-19(27)12-20(28)14-22)31-7-9-32(10-8-31)38(35,36)16-18-5-4-6-21(29)11-18/h4-6,11-15H,7-10,16-17,29H2,1-3H3
InChIKeyATXSZTKUMPZDHE-UHFFFAOYSA-N
MW547.63 g/mol
LogP3.17
Rot. Bonds7

About 5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-(2,2-dimethylpropoxy)pyridazin-3-one

5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-(2,2-dimethylpropoxy)pyridazin-3-one (PubChem CID 25069555) has the molecular formula C26H31F2N5O4S and a molecular weight of 547.63 g/mol. Its IUPAC name is 5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-(2,2-dimethylpropoxy)pyridazin-3-one.

Molecular Properties

Compound Name5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-(2,2-dimethylpropoxy)pyridazin-3-one
PubChem CID25069555
Molecular FormulaC26H31F2N5O4S
Molecular Weight547.63 g/mol
Exact Mass547.21
IUPAC Name5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-(2,2-dimethylpropoxy)pyridazin-3-one
SMILESCC(C)(C)COc1c(N2CCN(S(=O)(=O)Cc3cccc(N)c3)CC2)cnn(-c2cc(F)cc(F)c2)c1=O
InChIInChI=1S/C26H31F2N5O4S/c1-26(2,3)17-37-24-23(15-30-33(25(24)34)22-13-19(27)12-20(28)14-22)31-7-9-32(10-8-31)38(35,36)16-18-5-4-6-21(29)11-18/h4-6,11-15H,7-10,16-17,29H2,1-3H3
InChIKeyATXSZTKUMPZDHE-UHFFFAOYSA-N
XLogP3.17
TPSA110.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.63
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-(2,2-dimethylpropoxy)pyridazin-3-one?
The IUPAC name of 5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-(2,2-dimethylpropoxy)pyridazin-3-one (CID 25069555) is 5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-(2,2-dimethylpropoxy)pyridazin-3-one.
What is the SMILES notation for 5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-(2,2-dimethylpropoxy)pyridazin-3-one?
The canonical SMILES for 5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-(2,2-dimethylpropoxy)pyridazin-3-one is CC(C)(C)COc1c(N2CCN(S(=O)(=O)Cc3cccc(N)c3)CC2)cnn(-c2cc(F)cc(F)c2)c1=O.
What is the InChIKey of 5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-(2,2-dimethylpropoxy)pyridazin-3-one?
The InChIKey is ATXSZTKUMPZDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N5O4S/c1-26(2,3)17-37-24-23(15-30-33(25(24)34)22-13-19(27)12-20(28)14-22)31-7-9-32(10-8-31)38(35,36)16-18-5-4-6-21(29)11-18/h4-6,11-15H,7-10,16-17,29H2,1-3H3.
What are the key properties of 5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-(2,2-dimethylpropoxy)pyridazin-3-one?
5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-(2,2-dimethylpropoxy)pyridazin-3-one has a molecular weight of 547.63 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-(2,2-dimethylpropoxy)pyridazin-3-one is sourced from PubChem (CID 25069555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).