4-[(2S)-2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]-4-methoxybutoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one

C21H26ClF3N6O5 — CID 155416197

IUPAC4-[(2S)-2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]-4-methoxybutoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCOCC[C@@H](COc1cn[nH]c(=O)c1C(F)(F)F)OCCC(=O)N1CCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C21H26ClF3N6O5/c1-34-8-2-15(13-36-16-12-28-29-19(33)18(16)21(23,24)25)35-9-3-17(32)30-4-6-31(7-5-30)20-26-10-14(22)11-27-20/h10-12,15H,2-9,13H2,1H3,(H,29,33)/t15-/m0/s1
InChIKeyPYWADFVXHIUKLF-HNNXBMFYSA-N
MW534.92 g/mol
LogP1.77
Rot. Bonds11

About 4-[(2S)-2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]-4-methoxybutoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[(2S)-2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]-4-methoxybutoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 155416197) has the molecular formula C21H26ClF3N6O5 and a molecular weight of 534.92 g/mol. Its IUPAC name is 4-[(2S)-2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]-4-methoxybutoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[(2S)-2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]-4-methoxybutoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID155416197
Molecular FormulaC21H26ClF3N6O5
Molecular Weight534.92 g/mol
Exact Mass534.16
IUPAC Name4-[(2S)-2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]-4-methoxybutoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCOCC[C@@H](COc1cn[nH]c(=O)c1C(F)(F)F)OCCC(=O)N1CCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C21H26ClF3N6O5/c1-34-8-2-15(13-36-16-12-28-29-19(33)18(16)21(23,24)25)35-9-3-17(32)30-4-6-31(7-5-30)20-26-10-14(22)11-27-20/h10-12,15H,2-9,13H2,1H3,(H,29,33)/t15-/m0/s1
InChIKeyPYWADFVXHIUKLF-HNNXBMFYSA-N
XLogP1.77
TPSA122.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.92
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[(2R)-7-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-1-methoxy-7-oxoheptan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146231737
4-[1-methoxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218460
4-[[1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]-3-methoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219521
4-[[(2S,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219376
4-[1-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]propan-2-yloxy]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219630
4-[(2R)-1-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218885
5-chloro-4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-1H-pyridazin-6-one
CID 146218674
4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]oxy-5-methyl-1H-pyridazin-6-one
CID 160543529
5-bromo-4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]oxy-1H-pyridazin-6-one
CID 146219141
4-[[(2R)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]-3-methoxypropan-2-yl]amino]-5-methyl-1H-pyridazin-6-one
CID 158668395
6-[4-[3-[(2R)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146218478
5-methyl-4-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]butan-2-yl]oxy-1H-pyridazin-6-one
CID 158529969

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]-4-methoxybutoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[(2S)-2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]-4-methoxybutoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 155416197) is 4-[(2S)-2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]-4-methoxybutoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[(2S)-2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]-4-methoxybutoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[(2S)-2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]-4-methoxybutoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one is COCC[C@@H](COc1cn[nH]c(=O)c1C(F)(F)F)OCCC(=O)N1CCN(c2ncc(Cl)cn2)CC1.
What is the InChIKey of 4-[(2S)-2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]-4-methoxybutoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is PYWADFVXHIUKLF-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26ClF3N6O5/c1-34-8-2-15(13-36-16-12-28-29-19(33)18(16)21(23,24)25)35-9-3-17(32)30-4-6-31(7-5-30)20-26-10-14(22)11-27-20/h10-12,15H,2-9,13H2,1H3,(H,29,33)/t15-/m0/s1.
What are the key properties of 4-[(2S)-2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]-4-methoxybutoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[(2S)-2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]-4-methoxybutoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 534.92 g/mol, XLogP of 1.77, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]-4-methoxybutoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 155416197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).