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

C27H33F2N5O4S — CID 25069876

IUPAC5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-(3,3-dimethylbutan-2-yloxy)pyridazin-3-one
SMILESCC(Oc1c(N2CCN(S(=O)(=O)Cc3cccc(N)c3)CC2)cnn(-c2cc(F)cc(F)c2)c1=O)C(C)(C)C
InChIInChI=1S/C27H33F2N5O4S/c1-18(27(2,3)4)38-25-24(16-31-34(26(25)35)23-14-20(28)13-21(29)15-23)32-8-10-33(11-9-32)39(36,37)17-19-6-5-7-22(30)12-19/h5-7,12-16,18H,8-11,17,30H2,1-4H3
InChIKeyJTNMHPNQLPNKAK-UHFFFAOYSA-N
MW561.66 g/mol
LogP3.56
Rot. Bonds7

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

5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-(3,3-dimethylbutan-2-yloxy)pyridazin-3-one (PubChem CID 25069876) has the molecular formula C27H33F2N5O4S and a molecular weight of 561.66 g/mol. Its IUPAC name is 5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-(3,3-dimethylbutan-2-yloxy)pyridazin-3-one.

Molecular Properties

Compound Name5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-(3,3-dimethylbutan-2-yloxy)pyridazin-3-one
PubChem CID25069876
Molecular FormulaC27H33F2N5O4S
Molecular Weight561.66 g/mol
Exact Mass561.22
IUPAC Name5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-(3,3-dimethylbutan-2-yloxy)pyridazin-3-one
SMILESCC(Oc1c(N2CCN(S(=O)(=O)Cc3cccc(N)c3)CC2)cnn(-c2cc(F)cc(F)c2)c1=O)C(C)(C)C
InChIInChI=1S/C27H33F2N5O4S/c1-18(27(2,3)4)38-25-24(16-31-34(26(25)35)23-14-20(28)13-21(29)15-23)32-8-10-33(11-9-32)39(36,37)17-19-6-5-7-22(30)12-19/h5-7,12-16,18H,8-11,17,30H2,1-4H3
InChIKeyJTNMHPNQLPNKAK-UHFFFAOYSA-N
XLogP3.56
TPSA110.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.66
LogP ≤ 53.56
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-(3,3-dimethylbutan-2-yloxy)pyridazin-3-one?
The IUPAC name of 5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-(3,3-dimethylbutan-2-yloxy)pyridazin-3-one (CID 25069876) is 5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-(3,3-dimethylbutan-2-yloxy)pyridazin-3-one.
What is the SMILES notation for 5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-(3,3-dimethylbutan-2-yloxy)pyridazin-3-one?
The canonical SMILES for 5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-(3,3-dimethylbutan-2-yloxy)pyridazin-3-one is CC(Oc1c(N2CCN(S(=O)(=O)Cc3cccc(N)c3)CC2)cnn(-c2cc(F)cc(F)c2)c1=O)C(C)(C)C.
What is the InChIKey of 5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-(3,3-dimethylbutan-2-yloxy)pyridazin-3-one?
The InChIKey is JTNMHPNQLPNKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N5O4S/c1-18(27(2,3)4)38-25-24(16-31-34(26(25)35)23-14-20(28)13-21(29)15-23)32-8-10-33(11-9-32)39(36,37)17-19-6-5-7-22(30)12-19/h5-7,12-16,18H,8-11,17,30H2,1-4H3.
What are the key properties of 5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-(3,3-dimethylbutan-2-yloxy)pyridazin-3-one?
5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-(3,3-dimethylbutan-2-yloxy)pyridazin-3-one has a molecular weight of 561.66 g/mol, XLogP of 3.56, 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-(3,3-dimethylbutan-2-yloxy)pyridazin-3-one is sourced from PubChem (CID 25069876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).