6-[3-(1,2-dihydrophthalazin-1-yl)-2-(hydroxymethyl)phenyl]-2-methyl-4-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridazin-3-one

C32H32F3N7O2 — CID 172681368

IUPAC6-[3-(1,2-dihydrophthalazin-1-yl)-2-(hydroxymethyl)phenyl]-2-methyl-4-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridazin-3-one
SMILESCn1nc(-c2cccc(C3NN=Cc4ccccc43)c2CO)cc(Nc2ccc(C3CCN(CC(F)(F)F)CC3)cn2)c1=O
InChIInChI=1S/C32H32F3N7O2/c1-41-31(44)28(38-29-10-9-21(16-36-29)20-11-13-42(14-12-20)19-32(33,34)35)15-27(40-41)24-7-4-8-25(26(24)18-43)30-23-6-3-2-5-22(23)17-37-39-30/h2-10,15-17,20,30,39,43H,11-14,18-19H2,1H3,(H,36,38)
InChIKeyALFOMBXSSNBHEK-UHFFFAOYSA-N
MW603.65 g/mol
LogP4.85
Rot. Bonds7

About 6-[3-(1,2-dihydrophthalazin-1-yl)-2-(hydroxymethyl)phenyl]-2-methyl-4-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridazin-3-one

6-[3-(1,2-dihydrophthalazin-1-yl)-2-(hydroxymethyl)phenyl]-2-methyl-4-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridazin-3-one (PubChem CID 172681368) has the molecular formula C32H32F3N7O2 and a molecular weight of 603.65 g/mol. Its IUPAC name is 6-[3-(1,2-dihydrophthalazin-1-yl)-2-(hydroxymethyl)phenyl]-2-methyl-4-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridazin-3-one.

Molecular Properties

Compound Name6-[3-(1,2-dihydrophthalazin-1-yl)-2-(hydroxymethyl)phenyl]-2-methyl-4-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridazin-3-one
PubChem CID172681368
Molecular FormulaC32H32F3N7O2
Molecular Weight603.65 g/mol
Exact Mass603.26
IUPAC Name6-[3-(1,2-dihydrophthalazin-1-yl)-2-(hydroxymethyl)phenyl]-2-methyl-4-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridazin-3-one
SMILESCn1nc(-c2cccc(C3NN=Cc4ccccc43)c2CO)cc(Nc2ccc(C3CCN(CC(F)(F)F)CC3)cn2)c1=O
InChIInChI=1S/C32H32F3N7O2/c1-41-31(44)28(38-29-10-9-21(16-36-29)20-11-13-42(14-12-20)19-32(33,34)35)15-27(40-41)24-7-4-8-25(26(24)18-43)30-23-6-3-2-5-22(23)17-37-39-30/h2-10,15-17,20,30,39,43H,11-14,18-19H2,1H3,(H,36,38)
InChIKeyALFOMBXSSNBHEK-UHFFFAOYSA-N
XLogP4.85
TPSA107.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.65
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-[3-(1,2-dihydrophthalazin-1-yl)-2-(hydroxymethyl)phenyl]-2-methyl-4-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridazin-3-one with MolForge

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Related Compounds

6-[3-hydrazinyl-2-(hydroxymethyl)phenyl]-2-methyl-4-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridazin-3-one
CID 123494570
2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-[2-methyl-1-(methylideneamino)propan-2-yl]-3,4-dihydroisoquinolin-1-one
CID 123529311
6-[3-(1,4-dihydrophthalazin-1-yl)-2-(hydroxymethyl)phenyl]-4-[[5-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]amino]-2-methylpyridazin-3-one
CID 123978346
6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one
CID 56656052
6-(iodomethyl)-2-methyl-4-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyridazin-3-one
CID 89411686
6-chloro-2-methyl-4-[[5-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]amino]pyridazin-3-one
CID 66743341
6-tert-butyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one
CID 56656454
6-tert-butyl-2-[3-[5-[[5-[(5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one
CID 123717444
tert-butyl 4-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]piperidine-1-carboxylate
CID 66742247
6-tert-butyl-2-[3-[5-[[5-[2-(ethylamino)propan-2-yl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one
CID 56656449
6-tert-butyl-2-[3-[5-[(5-ethylsulfonyl-2-pyridinyl)amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one
CID 56655668
2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde;2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]pyridine-3-carbaldehyde;6-chloro-2-methyl-4-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyridazin-3-one;methane
CID 157111308

Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,2-dihydrophthalazin-1-yl)-2-(hydroxymethyl)phenyl]-2-methyl-4-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridazin-3-one?
The IUPAC name of 6-[3-(1,2-dihydrophthalazin-1-yl)-2-(hydroxymethyl)phenyl]-2-methyl-4-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridazin-3-one (CID 172681368) is 6-[3-(1,2-dihydrophthalazin-1-yl)-2-(hydroxymethyl)phenyl]-2-methyl-4-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridazin-3-one.
What is the SMILES notation for 6-[3-(1,2-dihydrophthalazin-1-yl)-2-(hydroxymethyl)phenyl]-2-methyl-4-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridazin-3-one?
The canonical SMILES for 6-[3-(1,2-dihydrophthalazin-1-yl)-2-(hydroxymethyl)phenyl]-2-methyl-4-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridazin-3-one is Cn1nc(-c2cccc(C3NN=Cc4ccccc43)c2CO)cc(Nc2ccc(C3CCN(CC(F)(F)F)CC3)cn2)c1=O.
What is the InChIKey of 6-[3-(1,2-dihydrophthalazin-1-yl)-2-(hydroxymethyl)phenyl]-2-methyl-4-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridazin-3-one?
The InChIKey is ALFOMBXSSNBHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N7O2/c1-41-31(44)28(38-29-10-9-21(16-36-29)20-11-13-42(14-12-20)19-32(33,34)35)15-27(40-41)24-7-4-8-25(26(24)18-43)30-23-6-3-2-5-22(23)17-37-39-30/h2-10,15-17,20,30,39,43H,11-14,18-19H2,1H3,(H,36,38).
What are the key properties of 6-[3-(1,2-dihydrophthalazin-1-yl)-2-(hydroxymethyl)phenyl]-2-methyl-4-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridazin-3-one?
6-[3-(1,2-dihydrophthalazin-1-yl)-2-(hydroxymethyl)phenyl]-2-methyl-4-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridazin-3-one has a molecular weight of 603.65 g/mol, XLogP of 4.85, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1,2-dihydrophthalazin-1-yl)-2-(hydroxymethyl)phenyl]-2-methyl-4-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridazin-3-one is sourced from PubChem (CID 172681368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).