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

C19H20F4N4O2 — CID 146219364

IUPAC4-[5-fluoro-6-(piperidin-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2Cc3cc(F)c(OCC4CCCNC4)cc3C2)c1C(F)(F)F
InChIInChI=1S/C19H20F4N4O2/c20-14-4-12-8-27(15-7-25-26-18(28)17(15)19(21,22)23)9-13(12)5-16(14)29-10-11-2-1-3-24-6-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,26,28)
InChIKeyGMIICLLEFKIIFX-UHFFFAOYSA-N
MW412.39 g/mol
LogP2.83
Rot. Bonds4

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

4-[5-fluoro-6-(piperidin-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146219364) has the molecular formula C19H20F4N4O2 and a molecular weight of 412.39 g/mol. Its IUPAC name is 4-[5-fluoro-6-(piperidin-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[5-fluoro-6-(piperidin-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID146219364
Molecular FormulaC19H20F4N4O2
Molecular Weight412.39 g/mol
Exact Mass412.15
IUPAC Name4-[5-fluoro-6-(piperidin-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2Cc3cc(F)c(OCC4CCCNC4)cc3C2)c1C(F)(F)F
InChIInChI=1S/C19H20F4N4O2/c20-14-4-12-8-27(15-7-25-26-18(28)17(15)19(21,22)23)9-13(12)5-16(14)29-10-11-2-1-3-24-6-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,26,28)
InChIKeyGMIICLLEFKIIFX-UHFFFAOYSA-N
XLogP2.83
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-(5-pyrrolidin-3-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219174
4-(5-fluoro-6-octan-4-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 170220592
4-pyrrolidin-1-yl-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 153358084
4-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218858
difluoromethane;3-[(2-fluorophenoxy)methyl]piperidine
CID 166104221
4-[4-(aminomethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219240
4-(2-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219503
3-[(2-fluoro-5-methoxy-4-nitrophenoxy)methyl]piperidine
CID 107260647
2-(piperidin-3-ylmethoxy)-5-(trifluoromethyl)aniline
CID 117095791
3-[(2,6-difluorophenoxy)methyl]piperidine
CID 81268520
5-fluoro-2-(piperidin-3-ylmethoxy)benzonitrile
CID 63673481
2-[[(3R)-piperidin-3-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 67303342

Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-6-(piperidin-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[5-fluoro-6-(piperidin-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146219364) is 4-[5-fluoro-6-(piperidin-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[5-fluoro-6-(piperidin-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[5-fluoro-6-(piperidin-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is O=c1[nH]ncc(N2Cc3cc(F)c(OCC4CCCNC4)cc3C2)c1C(F)(F)F.
What is the InChIKey of 4-[5-fluoro-6-(piperidin-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is GMIICLLEFKIIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N4O2/c20-14-4-12-8-27(15-7-25-26-18(28)17(15)19(21,22)23)9-13(12)5-16(14)29-10-11-2-1-3-24-6-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,26,28).
What are the key properties of 4-[5-fluoro-6-(piperidin-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[5-fluoro-6-(piperidin-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 412.39 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-6-(piperidin-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146219364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).