[4-[5-(cyclopentylmethoxy)-1-(3,5-difluorophenyl)-6-oxopyridazin-4-yl]piperazin-1-yl]-propan-2-ylsulfanium

C23H31F2N4O2S+ — CID 148551282

IUPAC[4-[5-(cyclopentylmethoxy)-1-(3,5-difluorophenyl)-6-oxopyridazin-4-yl]piperazin-1-yl]-propan-2-ylsulfanium
SMILESCC(C)[SH+]N1CCN(c2cnn(-c3cc(F)cc(F)c3)c(=O)c2OCC2CCCC2)CC1
InChIInChI=1S/C23H30F2N4O2S/c1-16(2)32-28-9-7-27(8-10-28)21-14-26-29(20-12-18(24)11-19(25)13-20)23(30)22(21)31-15-17-5-3-4-6-17/h11-14,16-17H,3-10,15H2,1-2H3/p+1
InChIKeyMTEWIOLMHOYNRW-UHFFFAOYSA-O
MW465.59 g/mol
LogP3.34
Rot. Bonds7

About [4-[5-(cyclopentylmethoxy)-1-(3,5-difluorophenyl)-6-oxopyridazin-4-yl]piperazin-1-yl]-propan-2-ylsulfanium

[4-[5-(cyclopentylmethoxy)-1-(3,5-difluorophenyl)-6-oxopyridazin-4-yl]piperazin-1-yl]-propan-2-ylsulfanium (PubChem CID 148551282) has the molecular formula C23H31F2N4O2S+ and a molecular weight of 465.59 g/mol. Its IUPAC name is [4-[5-(cyclopentylmethoxy)-1-(3,5-difluorophenyl)-6-oxopyridazin-4-yl]piperazin-1-yl]-propan-2-ylsulfanium.

Molecular Properties

Compound Name[4-[5-(cyclopentylmethoxy)-1-(3,5-difluorophenyl)-6-oxopyridazin-4-yl]piperazin-1-yl]-propan-2-ylsulfanium
PubChem CID148551282
Molecular FormulaC23H31F2N4O2S+
Molecular Weight465.59 g/mol
Exact Mass465.21
IUPAC Name[4-[5-(cyclopentylmethoxy)-1-(3,5-difluorophenyl)-6-oxopyridazin-4-yl]piperazin-1-yl]-propan-2-ylsulfanium
SMILESCC(C)[SH+]N1CCN(c2cnn(-c3cc(F)cc(F)c3)c(=O)c2OCC2CCCC2)CC1
InChIInChI=1S/C23H30F2N4O2S/c1-16(2)32-28-9-7-27(8-10-28)21-14-26-29(20-12-18(24)11-19(25)13-20)23(30)22(21)31-15-17-5-3-4-6-17/h11-14,16-17H,3-10,15H2,1-2H3/p+1
InChIKeyMTEWIOLMHOYNRW-UHFFFAOYSA-O
XLogP3.34
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [4-[5-(cyclopentylmethoxy)-1-(3,5-difluorophenyl)-6-oxopyridazin-4-yl]piperazin-1-yl]-propan-2-ylsulfanium 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 [4-[5-(cyclopentylmethoxy)-1-(3,5-difluorophenyl)-6-oxopyridazin-4-yl]piperazin-1-yl]-propan-2-ylsulfanium?
The IUPAC name of [4-[5-(cyclopentylmethoxy)-1-(3,5-difluorophenyl)-6-oxopyridazin-4-yl]piperazin-1-yl]-propan-2-ylsulfanium (CID 148551282) is [4-[5-(cyclopentylmethoxy)-1-(3,5-difluorophenyl)-6-oxopyridazin-4-yl]piperazin-1-yl]-propan-2-ylsulfanium.
What is the SMILES notation for [4-[5-(cyclopentylmethoxy)-1-(3,5-difluorophenyl)-6-oxopyridazin-4-yl]piperazin-1-yl]-propan-2-ylsulfanium?
The canonical SMILES for [4-[5-(cyclopentylmethoxy)-1-(3,5-difluorophenyl)-6-oxopyridazin-4-yl]piperazin-1-yl]-propan-2-ylsulfanium is CC(C)[SH+]N1CCN(c2cnn(-c3cc(F)cc(F)c3)c(=O)c2OCC2CCCC2)CC1.
What is the InChIKey of [4-[5-(cyclopentylmethoxy)-1-(3,5-difluorophenyl)-6-oxopyridazin-4-yl]piperazin-1-yl]-propan-2-ylsulfanium?
The InChIKey is MTEWIOLMHOYNRW-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30F2N4O2S/c1-16(2)32-28-9-7-27(8-10-28)21-14-26-29(20-12-18(24)11-19(25)13-20)23(30)22(21)31-15-17-5-3-4-6-17/h11-14,16-17H,3-10,15H2,1-2H3/p+1.
What are the key properties of [4-[5-(cyclopentylmethoxy)-1-(3,5-difluorophenyl)-6-oxopyridazin-4-yl]piperazin-1-yl]-propan-2-ylsulfanium?
[4-[5-(cyclopentylmethoxy)-1-(3,5-difluorophenyl)-6-oxopyridazin-4-yl]piperazin-1-yl]-propan-2-ylsulfanium has a molecular weight of 465.59 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(cyclopentylmethoxy)-1-(3,5-difluorophenyl)-6-oxopyridazin-4-yl]piperazin-1-yl]-propan-2-ylsulfanium is sourced from PubChem (CID 148551282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).