3-[1-[2-[4-[5-(difluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C20H22F5N7O2 — CID 171648332

IUPAC3-[1-[2-[4-[5-(difluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=C(CN1CCCC1c1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2ncc(C(F)F)cn2)CC1
InChIInChI=1S/C20H22F5N7O2/c21-17(22)12-9-26-19(27-10-12)31-6-4-30(5-7-31)16(33)11-32-3-1-2-15(32)14-8-13(20(23,24)25)18(34)29-28-14/h8-10,15,17H,1-7,11H2,(H,29,34)
InChIKeyGFEZTKQJDXWISI-UHFFFAOYSA-N
MW487.43 g/mol
LogP2.00
Rot. Bonds5

About 3-[1-[2-[4-[5-(difluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

3-[1-[2-[4-[5-(difluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 171648332) has the molecular formula C20H22F5N7O2 and a molecular weight of 487.43 g/mol. Its IUPAC name is 3-[1-[2-[4-[5-(difluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[1-[2-[4-[5-(difluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID171648332
Molecular FormulaC20H22F5N7O2
Molecular Weight487.43 g/mol
Exact Mass487.18
IUPAC Name3-[1-[2-[4-[5-(difluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=C(CN1CCCC1c1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2ncc(C(F)F)cn2)CC1
InChIInChI=1S/C20H22F5N7O2/c21-17(22)12-9-26-19(27-10-12)31-6-4-30(5-7-31)16(33)11-32-3-1-2-15(32)14-8-13(20(23,24)25)18(34)29-28-14/h8-10,15,17H,1-7,11H2,(H,29,34)
InChIKeyGFEZTKQJDXWISI-UHFFFAOYSA-N
XLogP2.00
TPSA98.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[1-[2-[4-[5-(difluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-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 3-[1-[2-[4-[5-(difluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 3-[1-[2-[4-[5-(difluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 171648332) is 3-[1-[2-[4-[5-(difluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-[1-[2-[4-[5-(difluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-[1-[2-[4-[5-(difluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is O=C(CN1CCCC1c1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2ncc(C(F)F)cn2)CC1.
What is the InChIKey of 3-[1-[2-[4-[5-(difluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is GFEZTKQJDXWISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F5N7O2/c21-17(22)12-9-26-19(27-10-12)31-6-4-30(5-7-31)16(33)11-32-3-1-2-15(32)14-8-13(20(23,24)25)18(34)29-28-14/h8-10,15,17H,1-7,11H2,(H,29,34).
What are the key properties of 3-[1-[2-[4-[5-(difluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
3-[1-[2-[4-[5-(difluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 487.43 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[4-[5-(difluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 171648332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).