4-[(2R)-1-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one

C20H23ClF3N5O4 — CID 146218885

IUPAC4-[(2R)-1-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESC[C@H](COCCC(=O)N1CCN(c2ccc(Cl)cn2)CC1)Oc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C20H23ClF3N5O4/c1-13(33-15-11-26-27-19(31)18(15)20(22,23)24)12-32-9-4-17(30)29-7-5-28(6-8-29)16-3-2-14(21)10-25-16/h2-3,10-11,13H,4-9,12H2,1H3,(H,27,31)/t13-/m1/s1
InChIKeyNCMQOMOQBCLSNN-CYBMUJFWSA-N
MW489.88 g/mol
LogP2.36
Rot. Bonds8

About 4-[(2R)-1-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[(2R)-1-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146218885) has the molecular formula C20H23ClF3N5O4 and a molecular weight of 489.88 g/mol. Its IUPAC name is 4-[(2R)-1-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[(2R)-1-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID146218885
Molecular FormulaC20H23ClF3N5O4
Molecular Weight489.88 g/mol
Exact Mass489.14
IUPAC Name4-[(2R)-1-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESC[C@H](COCCC(=O)N1CCN(c2ccc(Cl)cn2)CC1)Oc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C20H23ClF3N5O4/c1-13(33-15-11-26-27-19(31)18(15)20(22,23)24)12-32-9-4-17(30)29-7-5-28(6-8-29)16-3-2-14(21)10-25-16/h2-3,10-11,13H,4-9,12H2,1H3,(H,27,31)/t13-/m1/s1
InChIKeyNCMQOMOQBCLSNN-CYBMUJFWSA-N
XLogP2.36
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.88
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
6-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 150341729
4-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one;methoxymethane
CID 153358203
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
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-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethoxy]-5-methyl-1H-pyridazin-6-one
CID 158463784
ethane;6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 153358105
6-[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile
CID 146218800
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-[(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-[(2S)-2-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]-4-methoxybutoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 155416197

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-1-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 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) is 4-[(2R)-1-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[(2R)-1-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[(2R)-1-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one is C[C@H](COCCC(=O)N1CCN(c2ccc(Cl)cn2)CC1)Oc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 4-[(2R)-1-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is NCMQOMOQBCLSNN-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H23ClF3N5O4/c1-13(33-15-11-26-27-19(31)18(15)20(22,23)24)12-32-9-4-17(30)29-7-5-28(6-8-29)16-3-2-14(21)10-25-16/h2-3,10-11,13H,4-9,12H2,1H3,(H,27,31)/t13-/m1/s1.
What are the key properties of 4-[(2R)-1-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[(2R)-1-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 489.88 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-1-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146218885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).