4-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one;methoxymethane

C21H28ClF3N6O4 — CID 153358203

IUPAC4-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one;methoxymethane
SMILESCOC.O=C(CCOCCNc1cn[nH]c(=O)c1C(F)(F)F)N1CCN(c2ccc(Cl)cn2)CC1
InChIInChI=1S/C19H22ClF3N6O3.C2H6O/c20-13-1-2-15(25-11-13)28-5-7-29(8-6-28)16(30)3-9-32-10-4-24-14-12-26-27-18(31)17(14)19(21,22)23;1-3-2/h1-2,11-12H,3-10H2,(H2,24,27,31);1-2H3
InChIKeyMYNJRXWIIGDZFE-UHFFFAOYSA-N
MW520.94 g/mol
LogP2.27
Rot. Bonds8

About 4-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one;methoxymethane

4-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one;methoxymethane (PubChem CID 153358203) has the molecular formula C21H28ClF3N6O4 and a molecular weight of 520.94 g/mol. Its IUPAC name is 4-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one;methoxymethane.

Molecular Properties

Compound Name4-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one;methoxymethane
PubChem CID153358203
Molecular FormulaC21H28ClF3N6O4
Molecular Weight520.94 g/mol
Exact Mass520.18
IUPAC Name4-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one;methoxymethane
SMILESCOC.O=C(CCOCCNc1cn[nH]c(=O)c1C(F)(F)F)N1CCN(c2ccc(Cl)cn2)CC1
InChIInChI=1S/C19H22ClF3N6O3.C2H6O/c20-13-1-2-15(25-11-13)28-5-7-29(8-6-28)16(30)3-9-32-10-4-24-14-12-26-27-18(31)17(14)19(21,22)23;1-3-2/h1-2,11-12H,3-10H2,(H2,24,27,31);1-2H3
InChIKeyMYNJRXWIIGDZFE-UHFFFAOYSA-N
XLogP2.27
TPSA112.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.94
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methoxymethane;4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 153358292
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
6-[4-[2-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146218056
4-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethoxy]-5-methyl-1H-pyridazin-6-one
CID 158463784
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
1-[1-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one
CID 165392717
ethane;6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 153358105
1-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one
CID 165392566
4-[1-[3-[4-[5-(aminomethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yloxy]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218947
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
4-[[(2S)-1-[3-[4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146231707
6-[4-[3-[(2R)-2-(1-methylcyclohexa-2,4-dien-1-yl)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146324698

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one;methoxymethane?
The IUPAC name of 4-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one;methoxymethane (CID 153358203) is 4-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one;methoxymethane.
What is the SMILES notation for 4-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one;methoxymethane?
The canonical SMILES for 4-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one;methoxymethane is COC.O=C(CCOCCNc1cn[nH]c(=O)c1C(F)(F)F)N1CCN(c2ccc(Cl)cn2)CC1.
What is the InChIKey of 4-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one;methoxymethane?
The InChIKey is MYNJRXWIIGDZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF3N6O3.C2H6O/c20-13-1-2-15(25-11-13)28-5-7-29(8-6-28)16(30)3-9-32-10-4-24-14-12-26-27-18(31)17(14)19(21,22)23;1-3-2/h1-2,11-12H,3-10H2,(H2,24,27,31);1-2H3.
What are the key properties of 4-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one;methoxymethane?
4-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one;methoxymethane has a molecular weight of 520.94 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one;methoxymethane is sourced from PubChem (CID 153358203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).