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

C19H22F3N5O — CID 146218922

IUPAC4-[4-[methyl(piperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCN(c1cccc2c1CN(c1cn[nH]c(=O)c1C(F)(F)F)C2)C1CCNCC1
InChIInChI=1S/C19H22F3N5O/c1-26(13-5-7-23-8-6-13)15-4-2-3-12-10-27(11-14(12)15)16-9-24-25-18(28)17(16)19(20,21)22/h2-4,9,13,23H,5-8,10-11H2,1H3,(H,25,28)
InChIKeyBAYIUVVOHTWCEI-UHFFFAOYSA-N
MW393.41 g/mol
LogP2.50
Rot. Bonds3

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

4-[4-[methyl(piperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146218922) has the molecular formula C19H22F3N5O and a molecular weight of 393.41 g/mol. Its IUPAC name is 4-[4-[methyl(piperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[4-[methyl(piperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID146218922
Molecular FormulaC19H22F3N5O
Molecular Weight393.41 g/mol
Exact Mass393.18
IUPAC Name4-[4-[methyl(piperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCN(c1cccc2c1CN(c1cn[nH]c(=O)c1C(F)(F)F)C2)C1CCNCC1
InChIInChI=1S/C19H22F3N5O/c1-26(13-5-7-23-8-6-13)15-4-2-3-12-10-27(11-14(12)15)16-9-24-25-18(28)17(16)19(20,21)22/h2-4,9,13,23H,5-8,10-11H2,1H3,(H,25,28)
InChIKeyBAYIUVVOHTWCEI-UHFFFAOYSA-N
XLogP2.50
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2,4-dimethyl-5-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyridazin-3-one
CID 156018234
US10550105, Example 295
CID 154825970
US10550105, Example 296
CID 154825971
US10550105, Example 297
CID 154825972
US10550105, Example 302
CID 154825977
3-piperidin-1-yl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]propanamide
CID 6900612
N-(2,3-dimethylphenyl)-1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinecarboxamide
CID 53202109
N-(2,3-dimethylphenyl)-1-(6-oxo-1-propyl-1,6-dihydro-4-pyridazinyl)-4-piperidinecarboxamide
CID 53202188
N-(2,3-dimethylphenyl)-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
CID 53203953
N-[5-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentylideneamino]acetamide
CID 57124392
N-[5-[8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentylideneamino]acetamide
CID 70501045
2-(5-Methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-7-yl)-5-[4-(trifluoromethyl)phenyl]pyridazin-3-one
CID 70823229

Frequently Asked Questions

What is the IUPAC name of 4-[4-[methyl(piperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[4-[methyl(piperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146218922) is 4-[4-[methyl(piperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[4-[methyl(piperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[4-[methyl(piperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is CN(c1cccc2c1CN(c1cn[nH]c(=O)c1C(F)(F)F)C2)C1CCNCC1.
What is the InChIKey of 4-[4-[methyl(piperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is BAYIUVVOHTWCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O/c1-26(13-5-7-23-8-6-13)15-4-2-3-12-10-27(11-14(12)15)16-9-24-25-18(28)17(16)19(20,21)22/h2-4,9,13,23H,5-8,10-11H2,1H3,(H,25,28).
What are the key properties of 4-[4-[methyl(piperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[4-[methyl(piperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 393.41 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[methyl(piperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146218922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).