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

C23H29ClF3N5O2 — CID 138483907

IUPAC4-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
SMILESCC(c1cccnc1CC(F)(F)F)N1CCN(c2cnn(C3CCCCO3)c(=O)c2Cl)[C@H](C)C1
InChIInChI=1S/C23H29ClF3N5O2/c1-15-14-30(16(2)17-6-5-8-28-18(17)12-23(25,26)27)9-10-31(15)19-13-29-32(22(33)21(19)24)20-7-3-4-11-34-20/h5-6,8,13,15-16,20H,3-4,7,9-12,14H2,1-2H3/t15-,16?,20?/m1/s1
InChIKeyJEBLLCKPCBEYGA-LSWWBPAMSA-N
MW499.97 g/mol
LogP4.37
Rot. Bonds5

About 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

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 (PubChem CID 138483907) has the molecular formula C23H29ClF3N5O2 and a molecular weight of 499.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID138483907
Molecular FormulaC23H29ClF3N5O2
Molecular Weight499.97 g/mol
Exact Mass499.20
IUPAC Name4-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
SMILESCC(c1cccnc1CC(F)(F)F)N1CCN(c2cnn(C3CCCCO3)c(=O)c2Cl)[C@H](C)C1
InChIInChI=1S/C23H29ClF3N5O2/c1-15-14-30(16(2)17-6-5-8-28-18(17)12-23(25,26)27)9-10-31(15)19-13-29-32(22(33)21(19)24)20-7-3-4-11-34-20/h5-6,8,13,15-16,20H,3-4,7,9-12,14H2,1-2H3/t15-,16?,20?/m1/s1
InChIKeyJEBLLCKPCBEYGA-LSWWBPAMSA-N
XLogP4.37
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.97
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

4-chloro-2-cyclohept-2-en-1-yl-5-[(2R)-2-methyl-4-[(1R)-1-[2-(2,2,2-trifluoroethyl)-3-pyridinyl]ethyl]piperazin-1-yl]pyridazin-3-one
CID 138483908
5-[(2R)-4-[1-(2-ethyl-3-pyridinyl)ethyl]-2-methylpiperazin-1-yl]-2-(oxan-2-yl)-3-oxopyridazine-4-carbonitrile
CID 138483905
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-[4-[(2-ethyl-3-pyridinyl)methyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
CID 167068745
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
4-chloro-5-(4-hydroxypiperidin-1-yl)-2-(oxan-2-yl)pyridazin-3-one
CID 138472198
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
5-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 138471564
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-[1-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]pyridazin-3-one
CID 138472297
4-chloro-5-[4-[1-(2-ethyl-3-pyridinyl)ethyl]piperazin-1-yl]-2-iodophosphanylpyridazin-3-one;ethane;methanethiol
CID 155698023

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(c1cccnc1CC(F)(F)F)N1CCN(c2cnn(C3CCCCO3)c(=O)c2Cl)[C@H](C)C1.
What is the InChIKey of 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?
The InChIKey is JEBLLCKPCBEYGA-LSWWBPAMSA-N. The full InChI is InChI=1S/C23H29ClF3N5O2/c1-15-14-30(16(2)17-6-5-8-28-18(17)12-23(25,26)27)9-10-31(15)19-13-29-32(22(33)21(19)24)20-7-3-4-11-34-20/h5-6,8,13,15-16,20H,3-4,7,9-12,14H2,1-2H3/t15-,16?,20?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 499.97 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138483907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).