5-[(1S)-1-[[3-(4-acetylpiperazin-1-yl)-3-oxopropoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one

C23H26F3N5O4 — CID 154826092

IUPAC5-[(1S)-1-[[3-(4-acetylpiperazin-1-yl)-3-oxopropoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCC(=O)N1CCN(C(=O)CCOC[C@@H]2c3ccccc3CN2C2=CN=NC(=O)C2C(F)(F)F)CC1
InChIInChI=1S/C23H26F3N5O4/c1-15(32)29-7-9-30(10-8-29)20(33)6-11-35-14-19-17-5-3-2-4-16(17)13-31(19)18-12-27-28-22(34)21(18)23(24,25)26/h2-5,12,19,21H,6-11,13-14H2,1H3/t19-,21?/m1/s1
InChIKeyZIFOBOVKUDINGT-YMBRHYMPSA-N
MW493.49 g/mol
LogP2.65
Rot. Bonds6

About 5-[(1S)-1-[[3-(4-acetylpiperazin-1-yl)-3-oxopropoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one

5-[(1S)-1-[[3-(4-acetylpiperazin-1-yl)-3-oxopropoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154826092) has the molecular formula C23H26F3N5O4 and a molecular weight of 493.49 g/mol. Its IUPAC name is 5-[(1S)-1-[[3-(4-acetylpiperazin-1-yl)-3-oxopropoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-[(1S)-1-[[3-(4-acetylpiperazin-1-yl)-3-oxopropoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154826092
Molecular FormulaC23H26F3N5O4
Molecular Weight493.49 g/mol
Exact Mass493.19
IUPAC Name5-[(1S)-1-[[3-(4-acetylpiperazin-1-yl)-3-oxopropoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCC(=O)N1CCN(C(=O)CCOC[C@@H]2c3ccccc3CN2C2=CN=NC(=O)C2C(F)(F)F)CC1
InChIInChI=1S/C23H26F3N5O4/c1-15(32)29-7-9-30(10-8-29)20(33)6-11-35-14-19-17-5-3-2-4-16(17)13-31(19)18-12-27-28-22(34)21(18)23(24,25)26/h2-5,12,19,21H,6-11,13-14H2,1H3/t19-,21?/m1/s1
InChIKeyZIFOBOVKUDINGT-YMBRHYMPSA-N
XLogP2.65
TPSA94.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[3-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyrimidine-2-carbonitrile
CID 154826149
5-(6-methoxy-1-methyl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one
CID 154826007
4-chloro-5-[(1S)-1-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one
CID 154826088
6-[4-[3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 170219909
3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]propanoic acid
CID 146218924
4-[1-[[3-oxo-3-[5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]propoxy]methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167192578
5-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
CID 154825692
6-[4-[3-[[(1R)-2-(5-chloro-6-oxodiazinan-4-yl)-1,3-dihydroisoindol-1-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 154826087
5-[2-(2-methoxyethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
CID 154825986
5-[5-fluoro-6-[(1-methylpiperidin-4-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
CID 154825690
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 134008540
1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanone
CID 26394370

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-[[3-(4-acetylpiperazin-1-yl)-3-oxopropoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-[(1S)-1-[[3-(4-acetylpiperazin-1-yl)-3-oxopropoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154826092) is 5-[(1S)-1-[[3-(4-acetylpiperazin-1-yl)-3-oxopropoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-[(1S)-1-[[3-(4-acetylpiperazin-1-yl)-3-oxopropoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-[(1S)-1-[[3-(4-acetylpiperazin-1-yl)-3-oxopropoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is CC(=O)N1CCN(C(=O)CCOC[C@@H]2c3ccccc3CN2C2=CN=NC(=O)C2C(F)(F)F)CC1.
What is the InChIKey of 5-[(1S)-1-[[3-(4-acetylpiperazin-1-yl)-3-oxopropoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is ZIFOBOVKUDINGT-YMBRHYMPSA-N. The full InChI is InChI=1S/C23H26F3N5O4/c1-15(32)29-7-9-30(10-8-29)20(33)6-11-35-14-19-17-5-3-2-4-16(17)13-31(19)18-12-27-28-22(34)21(18)23(24,25)26/h2-5,12,19,21H,6-11,13-14H2,1H3/t19-,21?/m1/s1.
What are the key properties of 5-[(1S)-1-[[3-(4-acetylpiperazin-1-yl)-3-oxopropoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-[(1S)-1-[[3-(4-acetylpiperazin-1-yl)-3-oxopropoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 493.49 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-[[3-(4-acetylpiperazin-1-yl)-3-oxopropoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154826092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).