4-(3,3-difluorocyclopentyl)oxy-2-(3-fluorophenyl)-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pyridazin-3-one

C22H27F3N4O4S — CID 53318381

IUPAC4-(3,3-difluorocyclopentyl)oxy-2-(3-fluorophenyl)-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pyridazin-3-one
SMILESCC(C)S(=O)(=O)N1CCN(c2cnn(-c3cccc(F)c3)c(=O)c2OC2CCC(F)(F)C2)CC1
InChIInChI=1S/C22H27F3N4O4S/c1-15(2)34(31,32)28-10-8-27(9-11-28)19-14-26-29(17-5-3-4-16(23)12-17)21(30)20(19)33-18-6-7-22(24,25)13-18/h3-5,12,14-15,18H,6-11,13H2,1-2H3
InChIKeyMNCNNPYUCKJSQH-UHFFFAOYSA-N
MW500.54 g/mol
LogP2.80
Rot. Bonds6

About 4-(3,3-difluorocyclopentyl)oxy-2-(3-fluorophenyl)-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pyridazin-3-one

4-(3,3-difluorocyclopentyl)oxy-2-(3-fluorophenyl)-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pyridazin-3-one (PubChem CID 53318381) has the molecular formula C22H27F3N4O4S and a molecular weight of 500.54 g/mol. Its IUPAC name is 4-(3,3-difluorocyclopentyl)oxy-2-(3-fluorophenyl)-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name4-(3,3-difluorocyclopentyl)oxy-2-(3-fluorophenyl)-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pyridazin-3-one
PubChem CID53318381
Molecular FormulaC22H27F3N4O4S
Molecular Weight500.54 g/mol
Exact Mass500.17
IUPAC Name4-(3,3-difluorocyclopentyl)oxy-2-(3-fluorophenyl)-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pyridazin-3-one
SMILESCC(C)S(=O)(=O)N1CCN(c2cnn(-c3cccc(F)c3)c(=O)c2OC2CCC(F)(F)C2)CC1
InChIInChI=1S/C22H27F3N4O4S/c1-15(2)34(31,32)28-10-8-27(9-11-28)19-14-26-29(17-5-3-4-16(23)12-17)21(30)20(19)33-18-6-7-22(24,25)13-18/h3-5,12,14-15,18H,6-11,13H2,1-2H3
InChIKeyMNCNNPYUCKJSQH-UHFFFAOYSA-N
XLogP2.80
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluorocyclopentyl)oxy-2-(3-fluorophenyl)-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pyridazin-3-one?
The IUPAC name of 4-(3,3-difluorocyclopentyl)oxy-2-(3-fluorophenyl)-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pyridazin-3-one (CID 53318381) is 4-(3,3-difluorocyclopentyl)oxy-2-(3-fluorophenyl)-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pyridazin-3-one.
What is the SMILES notation for 4-(3,3-difluorocyclopentyl)oxy-2-(3-fluorophenyl)-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pyridazin-3-one?
The canonical SMILES for 4-(3,3-difluorocyclopentyl)oxy-2-(3-fluorophenyl)-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pyridazin-3-one is CC(C)S(=O)(=O)N1CCN(c2cnn(-c3cccc(F)c3)c(=O)c2OC2CCC(F)(F)C2)CC1.
What is the InChIKey of 4-(3,3-difluorocyclopentyl)oxy-2-(3-fluorophenyl)-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pyridazin-3-one?
The InChIKey is MNCNNPYUCKJSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O4S/c1-15(2)34(31,32)28-10-8-27(9-11-28)19-14-26-29(17-5-3-4-16(23)12-17)21(30)20(19)33-18-6-7-22(24,25)13-18/h3-5,12,14-15,18H,6-11,13H2,1-2H3.
What are the key properties of 4-(3,3-difluorocyclopentyl)oxy-2-(3-fluorophenyl)-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pyridazin-3-one?
4-(3,3-difluorocyclopentyl)oxy-2-(3-fluorophenyl)-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pyridazin-3-one has a molecular weight of 500.54 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluorocyclopentyl)oxy-2-(3-fluorophenyl)-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pyridazin-3-one is sourced from PubChem (CID 53318381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).