4-chloro-2-(oxan-2-yl)-5-[4-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]piperazin-1-yl]pyridazin-3-one

C21H25ClF3N5O3 — CID 138471960

IUPAC4-chloro-2-(oxan-2-yl)-5-[4-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]piperazin-1-yl]pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCN(Cc3cccc(=O)n3CC(F)(F)F)CC2)cnn1C1CCCCO1
InChIInChI=1S/C21H25ClF3N5O3/c22-19-16(12-26-30(20(19)32)18-6-1-2-11-33-18)28-9-7-27(8-10-28)13-15-4-3-5-17(31)29(15)14-21(23,24)25/h3-5,12,18H,1-2,6-11,13-14H2
InChIKeyXQIPFGPWHSOWHL-UHFFFAOYSA-N
MW487.91 g/mol
LogP2.64
Rot. Bonds5

About 4-chloro-2-(oxan-2-yl)-5-[4-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]piperazin-1-yl]pyridazin-3-one

4-chloro-2-(oxan-2-yl)-5-[4-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]piperazin-1-yl]pyridazin-3-one (PubChem CID 138471960) has the molecular formula C21H25ClF3N5O3 and a molecular weight of 487.91 g/mol. Its IUPAC name is 4-chloro-2-(oxan-2-yl)-5-[4-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]piperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-(oxan-2-yl)-5-[4-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]piperazin-1-yl]pyridazin-3-one
PubChem CID138471960
Molecular FormulaC21H25ClF3N5O3
Molecular Weight487.91 g/mol
Exact Mass487.16
IUPAC Name4-chloro-2-(oxan-2-yl)-5-[4-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]piperazin-1-yl]pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCN(Cc3cccc(=O)n3CC(F)(F)F)CC2)cnn1C1CCCCO1
InChIInChI=1S/C21H25ClF3N5O3/c22-19-16(12-26-30(20(19)32)18-6-1-2-11-33-18)28-9-7-27(8-10-28)13-15-4-3-5-17(31)29(15)14-21(23,24)25/h3-5,12,18H,1-2,6-11,13-14H2
InChIKeyXQIPFGPWHSOWHL-UHFFFAOYSA-N
XLogP2.64
TPSA72.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.91
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-chloro-2-(oxan-2-yl)-5-[4-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]piperazin-1-yl]pyridazin-3-one with MolForge

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Related Compounds

4-chloro-2-iodophosphanyl-5-[4-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]piperazin-1-yl]pyridazin-3-one;ethane
CID 142547117
4-chloro-5-[4-[(2-ethyl-3-pyridinyl)methyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
CID 167068745
4-chloro-5-(4-hydroxypiperidin-1-yl)-2-(oxan-2-yl)pyridazin-3-one
CID 138472198
4-chloro-5-[4-[(1S)-1-(2-ethyl-3-pyridinyl)ethyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
CID 164771779
4-chloro-5-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-2-(oxan-2-yl)pyridazin-3-one
CID 167528623
4-chloro-2-(oxan-2-yl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]pyridazin-3-one
CID 138472297
4-chloro-5-[1-[[2-(difluoromethyl)phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one
CID 138471755
4-chloro-2-(oxan-2-yl)-5-[3-[2-(trifluoromethyl)benzoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]pyridazin-3-one
CID 169023491
4,5-dichloro-2-[(2R)-oxan-2-yl]pyridazin-3-one
CID 97110887
4-chloro-2-(oxan-2-yl)-5-[1-[[2-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]pyridazin-3-one
CID 138483946
4-chloro-5-[(2R)-2-methyl-4-[1-[2-(2,2,2-trifluoroethyl)-3-pyridinyl]ethyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
CID 138483907
4-chloro-5-hydroxy-2-(oxan-2-yl)pyridazin-3-one
CID 54704159

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(oxan-2-yl)-5-[4-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]piperazin-1-yl]pyridazin-3-one?
The IUPAC name of 4-chloro-2-(oxan-2-yl)-5-[4-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]piperazin-1-yl]pyridazin-3-one (CID 138471960) is 4-chloro-2-(oxan-2-yl)-5-[4-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]piperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-(oxan-2-yl)-5-[4-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]piperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-(oxan-2-yl)-5-[4-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]piperazin-1-yl]pyridazin-3-one is O=c1c(Cl)c(N2CCN(Cc3cccc(=O)n3CC(F)(F)F)CC2)cnn1C1CCCCO1.
What is the InChIKey of 4-chloro-2-(oxan-2-yl)-5-[4-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]piperazin-1-yl]pyridazin-3-one?
The InChIKey is XQIPFGPWHSOWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF3N5O3/c22-19-16(12-26-30(20(19)32)18-6-1-2-11-33-18)28-9-7-27(8-10-28)13-15-4-3-5-17(31)29(15)14-21(23,24)25/h3-5,12,18H,1-2,6-11,13-14H2.
What are the key properties of 4-chloro-2-(oxan-2-yl)-5-[4-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]piperazin-1-yl]pyridazin-3-one?
4-chloro-2-(oxan-2-yl)-5-[4-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]piperazin-1-yl]pyridazin-3-one has a molecular weight of 487.91 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(oxan-2-yl)-5-[4-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 138471960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).