5-[5-fluoro-6-[(1-methylpiperidin-4-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one

C20H22F4N4O2 — CID 154825690

IUPAC5-[5-fluoro-6-[(1-methylpiperidin-4-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCN1CCC(COc2cc3c(cc2F)CN(C2=CN=NC(=O)C2C(F)(F)F)C3)CC1
InChIInChI=1S/C20H22F4N4O2/c1-27-4-2-12(3-5-27)11-30-17-7-14-10-28(9-13(14)6-15(17)21)16-8-25-26-19(29)18(16)20(22,23)24/h6-8,12,18H,2-5,9-11H2,1H3
InChIKeyRQCGMCJHUNSSIT-UHFFFAOYSA-N
MW426.41 g/mol
LogP3.87
Rot. Bonds4

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

5-[5-fluoro-6-[(1-methylpiperidin-4-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154825690) has the molecular formula C20H22F4N4O2 and a molecular weight of 426.41 g/mol. Its IUPAC name is 5-[5-fluoro-6-[(1-methylpiperidin-4-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-[5-fluoro-6-[(1-methylpiperidin-4-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154825690
Molecular FormulaC20H22F4N4O2
Molecular Weight426.41 g/mol
Exact Mass426.17
IUPAC Name5-[5-fluoro-6-[(1-methylpiperidin-4-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCN1CCC(COc2cc3c(cc2F)CN(C2=CN=NC(=O)C2C(F)(F)F)C3)CC1
InChIInChI=1S/C20H22F4N4O2/c1-27-4-2-12(3-5-27)11-30-17-7-14-10-28(9-13(14)6-15(17)21)16-8-25-26-19(29)18(16)20(22,23)24/h6-8,12,18H,2-5,9-11H2,1H3
InChIKeyRQCGMCJHUNSSIT-UHFFFAOYSA-N
XLogP3.87
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(5-fluoro-6-pyrrolidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one
CID 154825723
5-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
CID 154825692
5-[5-fluoro-6-[(piperidin-4-ylamino)methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
CID 154825691
5-[2-(2-methoxyethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
CID 154825986
5-(6-methoxy-1-methyl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one
CID 154826007
4-[[2-fluoro-4-(2-fluoroethyl)phenoxy]methyl]-1-methylpiperidine
CID 146589278
4-[5-fluoro-6-(piperidin-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219364
5-[(1S)-1-[[3-(4-acetylpiperazin-1-yl)-3-oxopropoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
CID 154826092
2-(cyclopropylmethoxy)-1-fluoro-4-(trifluoromethyl)benzene
CID 58479337
5-[5-[(1-acetylpiperidin-3-yl)methoxy]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
CID 154825715
1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine
CID 22249451
[3-fluoro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]thiourea
CID 169358061

Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-6-[(1-methylpiperidin-4-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-[5-fluoro-6-[(1-methylpiperidin-4-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154825690) is 5-[5-fluoro-6-[(1-methylpiperidin-4-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-[5-fluoro-6-[(1-methylpiperidin-4-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-[5-fluoro-6-[(1-methylpiperidin-4-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is CN1CCC(COc2cc3c(cc2F)CN(C2=CN=NC(=O)C2C(F)(F)F)C3)CC1.
What is the InChIKey of 5-[5-fluoro-6-[(1-methylpiperidin-4-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is RQCGMCJHUNSSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N4O2/c1-27-4-2-12(3-5-27)11-30-17-7-14-10-28(9-13(14)6-15(17)21)16-8-25-26-19(29)18(16)20(22,23)24/h6-8,12,18H,2-5,9-11H2,1H3.
What are the key properties of 5-[5-fluoro-6-[(1-methylpiperidin-4-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-[5-fluoro-6-[(1-methylpiperidin-4-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 426.41 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-6-[(1-methylpiperidin-4-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154825690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).