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

C21H27F3N6O4 — CID 146218947

IUPAC4-[1-[3-[4-[5-(aminomethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yloxy]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCC(COCCC(=O)N1CCN(c2ccc(CN)cn2)CC1)Oc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C21H27F3N6O4/c1-14(34-16-12-27-28-20(32)19(16)21(22,23)24)13-33-9-4-18(31)30-7-5-29(6-8-30)17-3-2-15(10-25)11-26-17/h2-3,11-12,14H,4-10,13,25H2,1H3,(H,28,32)
InChIKeyKDMAOSZQZSIBQU-UHFFFAOYSA-N
MW484.48 g/mol
LogP1.17
Rot. Bonds9

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

4-[1-[3-[4-[5-(aminomethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yloxy]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146218947) has the molecular formula C21H27F3N6O4 and a molecular weight of 484.48 g/mol. Its IUPAC name is 4-[1-[3-[4-[5-(aminomethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yloxy]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[1-[3-[4-[5-(aminomethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yloxy]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID146218947
Molecular FormulaC21H27F3N6O4
Molecular Weight484.48 g/mol
Exact Mass484.20
IUPAC Name4-[1-[3-[4-[5-(aminomethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yloxy]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCC(COCCC(=O)N1CCN(c2ccc(CN)cn2)CC1)Oc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C21H27F3N6O4/c1-14(34-16-12-27-28-20(32)19(16)21(22,23)24)13-33-9-4-18(31)30-7-5-29(6-8-30)17-3-2-15(10-25)11-26-17/h2-3,11-12,14H,4-10,13,25H2,1H3,(H,28,32)
InChIKeyKDMAOSZQZSIBQU-UHFFFAOYSA-N
XLogP1.17
TPSA126.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[1-[3-[4-[5-(aminomethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yloxy]-5-(trifluoromethyl)-1H-pyridazin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[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
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
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]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
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-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethoxy]-5-methyl-1H-pyridazin-6-one
CID 158463784
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-[1-[3-[4-[5-(aminomethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yloxy]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[1-[3-[4-[5-(aminomethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yloxy]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146218947) is 4-[1-[3-[4-[5-(aminomethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yloxy]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[1-[3-[4-[5-(aminomethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yloxy]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[1-[3-[4-[5-(aminomethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yloxy]-5-(trifluoromethyl)-1H-pyridazin-6-one is CC(COCCC(=O)N1CCN(c2ccc(CN)cn2)CC1)Oc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 4-[1-[3-[4-[5-(aminomethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yloxy]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is KDMAOSZQZSIBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N6O4/c1-14(34-16-12-27-28-20(32)19(16)21(22,23)24)13-33-9-4-18(31)30-7-5-29(6-8-30)17-3-2-15(10-25)11-26-17/h2-3,11-12,14H,4-10,13,25H2,1H3,(H,28,32).
What are the key properties of 4-[1-[3-[4-[5-(aminomethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yloxy]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[1-[3-[4-[5-(aminomethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yloxy]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 484.48 g/mol, XLogP of 1.17, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[4-[5-(aminomethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yloxy]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146218947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).