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

C19H22F3N5O — CID 154825977

IUPAC5-[4-[methyl(piperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCN(c1cccc2c1CN(C1=CN=NC(=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/h2-4,9,13,17,23H,5-8,10-11H2,1H3
InChIKeyOBXNVTFZJZMZPX-UHFFFAOYSA-N
MW393.41 g/mol
LogP3.20
Rot. Bonds3

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

5-[4-[methyl(piperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154825977) has the molecular formula C19H22F3N5O and a molecular weight of 393.41 g/mol. Its IUPAC name is 5-[4-[methyl(piperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-[4-[methyl(piperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154825977
Molecular FormulaC19H22F3N5O
Molecular Weight393.41 g/mol
Exact Mass393.18
IUPAC Name5-[4-[methyl(piperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCN(c1cccc2c1CN(C1=CN=NC(=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/h2-4,9,13,17,23H,5-8,10-11H2,1H3
InChIKeyOBXNVTFZJZMZPX-UHFFFAOYSA-N
XLogP3.20
TPSA60.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

5-N-cyclopropyl-1-(2,3-dihydro-1H-indol-4-ylmethyl)-3-N-methyl-2-oxopyridine-3,5-dicarboxamide
CID 135323976
N-[4-[8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]acetamide;hydrochloride
CID 45260388
N-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]acetamide;hydrochloride
CID 45260602
N-[6-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]hexyl]acetamide;hydrochloride
CID 45260616
N-[5-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentyl]acetamide;hydrochloride
CID 45260629
N-[3-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]propyl]acetamide;hydrochloride
CID 45264498
N-[7-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]heptyl]acetamide;hydrochloride
CID 45264586
1-(4-Fluorophenethylpiperdin-4-yl]-6-acetamidomethylindoline
CID 10000786
US9133168, Example 36d
CID 76534650
US10550105, Example 178
CID 154825856
US10550105, Example 179
CID 154825857
US10550105, Example 205
CID 154825882

Frequently Asked Questions

What is the IUPAC name of 5-[4-[methyl(piperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-[4-[methyl(piperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154825977) is 5-[4-[methyl(piperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-[4-[methyl(piperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-[4-[methyl(piperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is CN(c1cccc2c1CN(C1=CN=NC(=O)C1C(F)(F)F)C2)C1CCNCC1.
What is the InChIKey of 5-[4-[methyl(piperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is OBXNVTFZJZMZPX-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/h2-4,9,13,17,23H,5-8,10-11H2,1H3.
What are the key properties of 5-[4-[methyl(piperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-[4-[methyl(piperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 393.41 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[methyl(piperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154825977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).