2-methyl-6-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione

C24H25F3N4O3 — CID 166147452

IUPAC2-methyl-6-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione
SMILESCc1c([C@@H](C)Nc2nn(C)c(=O)c3cc(=O)n(C45COC(C)(C4)C5)cc23)cccc1C(F)(F)F
InChIInChI=1S/C24H25F3N4O3/c1-13-15(6-5-7-18(13)24(25,26)27)14(2)28-20-17-9-31(23-10-22(3,11-23)34-12-23)19(32)8-16(17)21(33)30(4)29-20/h5-9,14H,10-12H2,1-4H3,(H,28,29)/t14-,22?,23?/m1/s1
InChIKeyYIAOOBNTWHKYCY-YCJKGERQSA-N
MW474.48 g/mol
LogP3.87
Rot. Bonds4

About 2-methyl-6-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione

2-methyl-6-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione (PubChem CID 166147452) has the molecular formula C24H25F3N4O3 and a molecular weight of 474.48 g/mol. Its IUPAC name is 2-methyl-6-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione.

Molecular Properties

Compound Name2-methyl-6-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione
PubChem CID166147452
Molecular FormulaC24H25F3N4O3
Molecular Weight474.48 g/mol
Exact Mass474.19
IUPAC Name2-methyl-6-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione
SMILESCc1c([C@@H](C)Nc2nn(C)c(=O)c3cc(=O)n(C45COC(C)(C4)C5)cc23)cccc1C(F)(F)F
InChIInChI=1S/C24H25F3N4O3/c1-13-15(6-5-7-18(13)24(25,26)27)14(2)28-20-17-9-31(23-10-22(3,11-23)34-12-23)19(32)8-16(17)21(33)30(4)29-20/h5-9,14H,10-12H2,1-4H3,(H,28,29)/t14-,22?,23?/m1/s1
InChIKeyYIAOOBNTWHKYCY-YCJKGERQSA-N
XLogP3.87
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-methyl-6-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione with MolForge

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Related Compounds

2-methyl-6-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[3,4-d]pyridazine-1,7-dione
CID 174223820
2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-6H-pyrido[3,4-d]pyridazine-1,7-dione
CID 175803390
4-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylamino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
CID 174223974
6-cyclopropyl-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[3,4-d]pyridazine-1,7-dione
CID 174223913
2-methyl-6-(1-methylcyclopropyl)-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one;hydrochloride
CID 171340862
2-methyl-6-(3-methyloxolan-3-yl)-4-[[(1S)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
CID 155479433
8-chloro-6-cyclopropyl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[3,4-d]pyridazine-1,7-dione
CID 174223980
4-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione
CID 174223860
6-[1-(difluoromethyl)cyclopropyl]-4-[1-(3-fluoro-1-benzofuran-7-yl)ethylamino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
CID 174223729
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[(3R)-1-methyl-3-(trifluoromethyl)pyrrolidin-3-yl]pyrido[3,4-d]pyridazine-1,7-dione
CID 166147585
6-[1-(cyclopropanecarbonyl)-3-methylazetidin-3-yl]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
CID 174223856
6-(1-azabicyclo[2.2.2]octan-4-yl)-8-ethynyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
CID 163365572

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione?
The IUPAC name of 2-methyl-6-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione (CID 166147452) is 2-methyl-6-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione.
What is the SMILES notation for 2-methyl-6-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione?
The canonical SMILES for 2-methyl-6-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione is Cc1c([C@@H](C)Nc2nn(C)c(=O)c3cc(=O)n(C45COC(C)(C4)C5)cc23)cccc1C(F)(F)F.
What is the InChIKey of 2-methyl-6-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione?
The InChIKey is YIAOOBNTWHKYCY-YCJKGERQSA-N. The full InChI is InChI=1S/C24H25F3N4O3/c1-13-15(6-5-7-18(13)24(25,26)27)14(2)28-20-17-9-31(23-10-22(3,11-23)34-12-23)19(32)8-16(17)21(33)30(4)29-20/h5-9,14H,10-12H2,1-4H3,(H,28,29)/t14-,22?,23?/m1/s1.
What are the key properties of 2-methyl-6-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione?
2-methyl-6-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione has a molecular weight of 474.48 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione is sourced from PubChem (CID 166147452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).