5-[4-[(3-amino-4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one

C30H37F2N5O5S — CID 89169417

IUPAC5-[4-[(3-amino-4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
SMILESCCCCOc1ccc(CS(=O)(=O)N2CCN(c3cnn(-c4cc(F)cc(F)c4)c(=O)c3OCC3(C)CC3)CC2)cc1N
InChIInChI=1S/C30H37F2N5O5S/c1-3-4-13-41-27-6-5-21(14-25(27)33)19-43(39,40)36-11-9-35(10-12-36)26-18-34-37(24-16-22(31)15-23(32)17-24)29(38)28(26)42-20-30(2)7-8-30/h5-6,14-18H,3-4,7-13,19-20,33H2,1-2H3
InChIKeyBENRGTUTCDHOTI-UHFFFAOYSA-N
MW617.72 g/mol
LogP4.10
Rot. Bonds12

About 5-[4-[(3-amino-4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one

5-[4-[(3-amino-4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one (PubChem CID 89169417) has the molecular formula C30H37F2N5O5S and a molecular weight of 617.72 g/mol. Its IUPAC name is 5-[4-[(3-amino-4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one.

Molecular Properties

Compound Name5-[4-[(3-amino-4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
PubChem CID89169417
Molecular FormulaC30H37F2N5O5S
Molecular Weight617.72 g/mol
Exact Mass617.25
IUPAC Name5-[4-[(3-amino-4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
SMILESCCCCOc1ccc(CS(=O)(=O)N2CCN(c3cnn(-c4cc(F)cc(F)c4)c(=O)c3OCC3(C)CC3)CC2)cc1N
InChIInChI=1S/C30H37F2N5O5S/c1-3-4-13-41-27-6-5-21(14-25(27)33)19-43(39,40)36-11-9-35(10-12-36)26-18-34-37(24-16-22(31)15-23(32)17-24)29(38)28(26)42-20-30(2)7-8-30/h5-6,14-18H,3-4,7-13,19-20,33H2,1-2H3
InChIKeyBENRGTUTCDHOTI-UHFFFAOYSA-N
XLogP4.10
TPSA119.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.72
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[4-[(3-amino-4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one 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 5-[4-[(3-amino-4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?
The IUPAC name of 5-[4-[(3-amino-4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one (CID 89169417) is 5-[4-[(3-amino-4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one.
What is the SMILES notation for 5-[4-[(3-amino-4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?
The canonical SMILES for 5-[4-[(3-amino-4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one is CCCCOc1ccc(CS(=O)(=O)N2CCN(c3cnn(-c4cc(F)cc(F)c4)c(=O)c3OCC3(C)CC3)CC2)cc1N.
What is the InChIKey of 5-[4-[(3-amino-4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?
The InChIKey is BENRGTUTCDHOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N5O5S/c1-3-4-13-41-27-6-5-21(14-25(27)33)19-43(39,40)36-11-9-35(10-12-36)26-18-34-37(24-16-22(31)15-23(32)17-24)29(38)28(26)42-20-30(2)7-8-30/h5-6,14-18H,3-4,7-13,19-20,33H2,1-2H3.
What are the key properties of 5-[4-[(3-amino-4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?
5-[4-[(3-amino-4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one has a molecular weight of 617.72 g/mol, XLogP of 4.10, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-amino-4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one is sourced from PubChem (CID 89169417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).