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

C20H23F4N5O — CID 154825693

IUPAC5-[5-fluoro-6-[[(1-methylpiperidin-4-yl)amino]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCN1CCC(NCc2cc3c(cc2F)CN(C2=CN=NC(=O)C2C(F)(F)F)C3)CC1
InChIInChI=1S/C20H23F4N5O/c1-28-4-2-15(3-5-28)25-8-12-6-13-10-29(11-14(13)7-16(12)21)17-9-26-27-19(30)18(17)20(22,23)24/h6-7,9,15,18,25H,2-5,8,10-11H2,1H3
InChIKeyOATLTNRLNGPDTM-UHFFFAOYSA-N
MW425.43 g/mol
LogP3.34
Rot. Bonds4

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

5-[5-fluoro-6-[[(1-methylpiperidin-4-yl)amino]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154825693) has the molecular formula C20H23F4N5O and a molecular weight of 425.43 g/mol. Its IUPAC name is 5-[5-fluoro-6-[[(1-methylpiperidin-4-yl)amino]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-[5-fluoro-6-[[(1-methylpiperidin-4-yl)amino]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154825693
Molecular FormulaC20H23F4N5O
Molecular Weight425.43 g/mol
Exact Mass425.18
IUPAC Name5-[5-fluoro-6-[[(1-methylpiperidin-4-yl)amino]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCN1CCC(NCc2cc3c(cc2F)CN(C2=CN=NC(=O)C2C(F)(F)F)C3)CC1
InChIInChI=1S/C20H23F4N5O/c1-28-4-2-15(3-5-28)25-8-12-6-13-10-29(11-14(13)7-16(12)21)17-9-26-27-19(30)18(17)20(22,23)24/h6-7,9,15,18,25H,2-5,8,10-11H2,1H3
InChIKeyOATLTNRLNGPDTM-UHFFFAOYSA-N
XLogP3.34
TPSA60.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

US10550105, Example 23
CID 154825691
US10550105, Example 24
CID 154825692
US10550105, Example 322
CID 154825997
US10550105, Example 327
CID 154826002
US20230348424, Example 306
CID 169321523
US20230348424, Example 304
CID 169321570
US20230348424, Example 305
CID 169321694
US20230348424, Example 303
CID 169321752
US10550105, Example 221
CID 154825898
US10550105, Example 262
CID 154825939
US10550105, Example 264
CID 154825941
US10550105, Example 275
CID 154825952

Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-6-[[(1-methylpiperidin-4-yl)amino]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-[5-fluoro-6-[[(1-methylpiperidin-4-yl)amino]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154825693) is 5-[5-fluoro-6-[[(1-methylpiperidin-4-yl)amino]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-[5-fluoro-6-[[(1-methylpiperidin-4-yl)amino]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-[5-fluoro-6-[[(1-methylpiperidin-4-yl)amino]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is CN1CCC(NCc2cc3c(cc2F)CN(C2=CN=NC(=O)C2C(F)(F)F)C3)CC1.
What is the InChIKey of 5-[5-fluoro-6-[[(1-methylpiperidin-4-yl)amino]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is OATLTNRLNGPDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F4N5O/c1-28-4-2-15(3-5-28)25-8-12-6-13-10-29(11-14(13)7-16(12)21)17-9-26-27-19(30)18(17)20(22,23)24/h6-7,9,15,18,25H,2-5,8,10-11H2,1H3.
What are the key properties of 5-[5-fluoro-6-[[(1-methylpiperidin-4-yl)amino]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-[5-fluoro-6-[[(1-methylpiperidin-4-yl)amino]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 425.43 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-6-[[(1-methylpiperidin-4-yl)amino]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154825693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).