5-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one

C21H23F4N5O2 — CID 154825692

IUPAC5-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCC(=O)N1CCC(NCc2cc3c(cc2F)CN(C2=CN=NC(=O)C2C(F)(F)F)C3)CC1
InChIInChI=1S/C21H23F4N5O2/c1-12(31)29-4-2-16(3-5-29)26-8-13-6-14-10-30(11-15(14)7-17(13)22)18-9-27-28-20(32)19(18)21(23,24)25/h6-7,9,16,19,26H,2-5,8,10-11H2,1H3
InChIKeyGMKTVBGPOAXGKI-UHFFFAOYSA-N
MW453.44 g/mol
LogP3.25
Rot. Bonds4

About 5-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one

5-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154825692) has the molecular formula C21H23F4N5O2 and a molecular weight of 453.44 g/mol. Its IUPAC name is 5-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154825692
Molecular FormulaC21H23F4N5O2
Molecular Weight453.44 g/mol
Exact Mass453.18
IUPAC Name5-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCC(=O)N1CCC(NCc2cc3c(cc2F)CN(C2=CN=NC(=O)C2C(F)(F)F)C3)CC1
InChIInChI=1S/C21H23F4N5O2/c1-12(31)29-4-2-16(3-5-29)26-8-13-6-14-10-30(11-15(14)7-17(13)22)18-9-27-28-20(32)19(18)21(23,24)25/h6-7,9,16,19,26H,2-5,8,10-11H2,1H3
InChIKeyGMKTVBGPOAXGKI-UHFFFAOYSA-N
XLogP3.25
TPSA77.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one with MolForge

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Related Compounds

5-[5-fluoro-6-[(piperidin-4-ylamino)methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
CID 154825691
4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-fluoro-1,3-dihydroisoindol-2-yl]-5-methyl-1H-pyridazin-6-one
CID 161231961
5-[5-fluoro-6-[(1-methylpiperidin-4-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
CID 154825690
1-[4-[(4-bromo-2-fluorophenyl)methylamino]piperidin-1-yl]ethanone
CID 43224288
1-[4-[(2,5-difluorophenyl)methylamino]piperidin-1-yl]ethanone
CID 43745932
1-[4-[(5-fluoro-2-methylphenyl)methylamino]piperidin-1-yl]ethanone
CID 103943635
5-[(1S)-1-[[3-(4-acetylpiperazin-1-yl)-3-oxopropoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
CID 154826092
1-[4-[(5-bromo-2-chlorophenyl)methylamino]piperidin-1-yl]ethanone
CID 103792409
CID 140622429
CID 140622429
1-[4-[(3-bromo-2-tert-butylsulfanylphenyl)methylamino]piperidin-1-yl]ethanone
CID 126835326
1-[4-[(2,3,6-trichlorophenyl)methylamino]piperidin-1-yl]ethanone
CID 43234694
1-[4-[(2,3-dichlorophenyl)methylamino]piperidin-1-yl]ethanone
CID 43224238

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154825692) is 5-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is CC(=O)N1CCC(NCc2cc3c(cc2F)CN(C2=CN=NC(=O)C2C(F)(F)F)C3)CC1.
What is the InChIKey of 5-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is GMKTVBGPOAXGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N5O2/c1-12(31)29-4-2-16(3-5-29)26-8-13-6-14-10-30(11-15(14)7-17(13)22)18-9-27-28-20(32)19(18)21(23,24)25/h6-7,9,16,19,26H,2-5,8,10-11H2,1H3.
What are the key properties of 5-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 453.44 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154825692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).