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

C19H21F4N5O — CID 146218310

IUPAC4-[5-fluoro-6-[(piperidin-4-ylamino)methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2Cc3cc(F)c(CNC4CCNCC4)cc3C2)c1C(F)(F)F
InChIInChI=1S/C19H21F4N5O/c20-15-6-13-10-28(16-8-26-27-18(29)17(16)19(21,22)23)9-12(13)5-11(15)7-25-14-1-3-24-4-2-14/h5-6,8,14,24-25H,1-4,7,9-10H2,(H,27,29)
InChIKeyJOOLDRNMVXIBGA-UHFFFAOYSA-N
MW411.40 g/mol
LogP2.29
Rot. Bonds4

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

4-[5-fluoro-6-[(piperidin-4-ylamino)methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146218310) has the molecular formula C19H21F4N5O and a molecular weight of 411.40 g/mol. Its IUPAC name is 4-[5-fluoro-6-[(piperidin-4-ylamino)methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[5-fluoro-6-[(piperidin-4-ylamino)methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID146218310
Molecular FormulaC19H21F4N5O
Molecular Weight411.40 g/mol
Exact Mass411.17
IUPAC Name4-[5-fluoro-6-[(piperidin-4-ylamino)methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2Cc3cc(F)c(CNC4CCNCC4)cc3C2)c1C(F)(F)F
InChIInChI=1S/C19H21F4N5O/c20-15-6-13-10-28(16-8-26-27-18(29)17(16)19(21,22)23)9-12(13)5-11(15)7-25-14-1-3-24-4-2-14/h5-6,8,14,24-25H,1-4,7,9-10H2,(H,27,29)
InChIKeyJOOLDRNMVXIBGA-UHFFFAOYSA-N
XLogP2.29
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

US10550105, Example 23
CID 154825691
US10550105, Example 25
CID 154825693
4-(1-ethyl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218324
N-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methyl]acetamide
CID 146218483
4-[5-(aminomethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218586
4-[1-(aminomethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218701
4-(1-methyl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218836
4-[4-(methylaminomethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218926
4-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218929
4-[5-(aminomethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219028
4-(1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219102
2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindole-4-carbonitrile
CID 146219114

Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-6-[(piperidin-4-ylamino)methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[5-fluoro-6-[(piperidin-4-ylamino)methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146218310) is 4-[5-fluoro-6-[(piperidin-4-ylamino)methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[5-fluoro-6-[(piperidin-4-ylamino)methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[5-fluoro-6-[(piperidin-4-ylamino)methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is O=c1[nH]ncc(N2Cc3cc(F)c(CNC4CCNCC4)cc3C2)c1C(F)(F)F.
What is the InChIKey of 4-[5-fluoro-6-[(piperidin-4-ylamino)methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is JOOLDRNMVXIBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4N5O/c20-15-6-13-10-28(16-8-26-27-18(29)17(16)19(21,22)23)9-12(13)5-11(15)7-25-14-1-3-24-4-2-14/h5-6,8,14,24-25H,1-4,7,9-10H2,(H,27,29).
What are the key properties of 4-[5-fluoro-6-[(piperidin-4-ylamino)methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[5-fluoro-6-[(piperidin-4-ylamino)methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 411.40 g/mol, XLogP of 2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-6-[(piperidin-4-ylamino)methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146218310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).