3-[5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one

C25H22F2N4O3S2 — CID 20970034

IUPAC3-[5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
SMILESO=c1ccc(-c2ccc(S(=O)(=O)N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)s2)n[nH]1
InChIInChI=1S/C25H22F2N4O3S2/c26-19-5-1-17(2-6-19)25(18-3-7-20(27)8-4-18)30-13-15-31(16-14-30)36(33,34)24-12-10-22(35-24)21-9-11-23(32)29-28-21/h1-12,25H,13-16H2,(H,29,32)
InChIKeyMSEUXSFWFPBHDR-UHFFFAOYSA-N
MW528.61 g/mol
LogP3.87
Rot. Bonds6

About 3-[5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one

3-[5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one (PubChem CID 20970034) has the molecular formula C25H22F2N4O3S2 and a molecular weight of 528.61 g/mol. Its IUPAC name is 3-[5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
PubChem CID20970034
Molecular FormulaC25H22F2N4O3S2
Molecular Weight528.61 g/mol
Exact Mass528.11
IUPAC Name3-[5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
SMILESO=c1ccc(-c2ccc(S(=O)(=O)N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)s2)n[nH]1
InChIInChI=1S/C25H22F2N4O3S2/c26-19-5-1-17(2-6-19)25(18-3-7-20(27)8-4-18)30-13-15-31(16-14-30)36(33,34)24-12-10-22(35-24)21-9-11-23(32)29-28-21/h1-12,25H,13-16H2,(H,29,32)
InChIKeyMSEUXSFWFPBHDR-UHFFFAOYSA-N
XLogP3.87
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The IUPAC name of 3-[5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one (CID 20970034) is 3-[5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one is O=c1ccc(-c2ccc(S(=O)(=O)N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)s2)n[nH]1.
What is the InChIKey of 3-[5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The InChIKey is MSEUXSFWFPBHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O3S2/c26-19-5-1-17(2-6-19)25(18-3-7-20(27)8-4-18)30-13-15-31(16-14-30)36(33,34)24-12-10-22(35-24)21-9-11-23(32)29-28-21/h1-12,25H,13-16H2,(H,29,32).
What are the key properties of 3-[5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
3-[5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one has a molecular weight of 528.61 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 20970034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).