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

C18H18F4N4O2 — CID 146218128

IUPAC4-[5-fluoro-6-(pyrrolidin-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2Cc3cc(F)c(OCC4CCCN4)cc3C2)c1C(F)(F)F
InChIInChI=1S/C18H18F4N4O2/c19-13-4-10-7-26(14-6-24-25-17(27)16(14)18(20,21)22)8-11(10)5-15(13)28-9-12-2-1-3-23-12/h4-6,12,23H,1-3,7-9H2,(H,25,27)
InChIKeyBPXCUSDGVLTXTB-UHFFFAOYSA-N
MW398.36 g/mol
LogP2.58
Rot. Bonds4

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

4-[5-fluoro-6-(pyrrolidin-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146218128) has the molecular formula C18H18F4N4O2 and a molecular weight of 398.36 g/mol. Its IUPAC name is 4-[5-fluoro-6-(pyrrolidin-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[5-fluoro-6-(pyrrolidin-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID146218128
Molecular FormulaC18H18F4N4O2
Molecular Weight398.36 g/mol
Exact Mass398.14
IUPAC Name4-[5-fluoro-6-(pyrrolidin-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2Cc3cc(F)c(OCC4CCCN4)cc3C2)c1C(F)(F)F
InChIInChI=1S/C18H18F4N4O2/c19-13-4-10-7-26(14-6-24-25-17(27)16(14)18(20,21)22)8-11(10)5-15(13)28-9-12-2-1-3-23-12/h4-6,12,23H,1-3,7-9H2,(H,25,27)
InChIKeyBPXCUSDGVLTXTB-UHFFFAOYSA-N
XLogP2.58
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

US10550105, Example 48
CID 154825718
US10550105, Example 49
CID 154825719
US10550105, Example 53
CID 154825723
US10550105, Example 218
CID 154825895
2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetic acid
CID 146217112
N-(6-aminohexyl)-2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetamide;hydrochloride
CID 146217116
5-(5-(Piperidin-4-yloxy)isoindolin-2-yl)-4-(trifluoromethyl)pyridazin-3(2H)-one
CID 146217126
4-[4-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218025
4-(5-fluoro-6-methoxy-1-methyl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218190
4-(5-piperidin-3-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218193
N-methyl-N-[2-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-4-yl]oxy]ethyl]acetamide
CID 146218265
4-[4-fluoro-7-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218281

Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-6-(pyrrolidin-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[5-fluoro-6-(pyrrolidin-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146218128) is 4-[5-fluoro-6-(pyrrolidin-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[5-fluoro-6-(pyrrolidin-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[5-fluoro-6-(pyrrolidin-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is O=c1[nH]ncc(N2Cc3cc(F)c(OCC4CCCN4)cc3C2)c1C(F)(F)F.
What is the InChIKey of 4-[5-fluoro-6-(pyrrolidin-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is BPXCUSDGVLTXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N4O2/c19-13-4-10-7-26(14-6-24-25-17(27)16(14)18(20,21)22)8-11(10)5-15(13)28-9-12-2-1-3-23-12/h4-6,12,23H,1-3,7-9H2,(H,25,27).
What are the key properties of 4-[5-fluoro-6-(pyrrolidin-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[5-fluoro-6-(pyrrolidin-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 398.36 g/mol, XLogP of 2.58, 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-(pyrrolidin-2-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146218128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).