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

C21H27F3N6O4 — CID 154826411

IUPAC5-[(2S)-1-[3-[4-[5-(aminomethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESC[C@@H](COCCC(=O)N1CCN(c2ccc(CN)cn2)CC1)OC1=CN=NC(=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/h2-3,11-12,14,19H,4-10,13,25H2,1H3/t14-,19?/m0/s1
InChIKeySJHHLSWPLPTILW-KTQQKIMGSA-N
MW484.48 g/mol
LogP2.01
Rot. Bonds9

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

5-[(2S)-1-[3-[4-[5-(aminomethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154826411) has the molecular formula C21H27F3N6O4 and a molecular weight of 484.48 g/mol. Its IUPAC name is 5-[(2S)-1-[3-[4-[5-(aminomethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-[(2S)-1-[3-[4-[5-(aminomethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154826411
Molecular FormulaC21H27F3N6O4
Molecular Weight484.48 g/mol
Exact Mass484.20
IUPAC Name5-[(2S)-1-[3-[4-[5-(aminomethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESC[C@@H](COCCC(=O)N1CCN(c2ccc(CN)cn2)CC1)OC1=CN=NC(=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/h2-3,11-12,14,19H,4-10,13,25H2,1H3/t14-,19?/m0/s1
InChIKeySJHHLSWPLPTILW-KTQQKIMGSA-N
XLogP2.01
TPSA122.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-[3-[4-[5-(aminomethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-[(2S)-1-[3-[4-[5-(aminomethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154826411) is 5-[(2S)-1-[3-[4-[5-(aminomethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-[(2S)-1-[3-[4-[5-(aminomethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-[(2S)-1-[3-[4-[5-(aminomethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-4-(trifluoromethyl)-4H-pyridazin-3-one is C[C@@H](COCCC(=O)N1CCN(c2ccc(CN)cn2)CC1)OC1=CN=NC(=O)C1C(F)(F)F.
What is the InChIKey of 5-[(2S)-1-[3-[4-[5-(aminomethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is SJHHLSWPLPTILW-KTQQKIMGSA-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/h2-3,11-12,14,19H,4-10,13,25H2,1H3/t14-,19?/m0/s1.
What are the key properties of 5-[(2S)-1-[3-[4-[5-(aminomethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-[(2S)-1-[3-[4-[5-(aminomethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 484.48 g/mol, XLogP of 2.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-[3-[4-[5-(aminomethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154826411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).