1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methyl-7-(trifluoromethyl)phthalazin-6-yl]-3-methylazetidin-3-ol

C24H27F3N4O — CID 157369848

IUPAC1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methyl-7-(trifluoromethyl)phthalazin-6-yl]-3-methylazetidin-3-ol
SMILESCc1cccc([C@@H](C)Nc2nnc(C)c3cc(C(F)(F)F)c(N4CC(C)(O)C4)cc23)c1C
InChIInChI=1S/C24H27F3N4O/c1-13-7-6-8-17(14(13)2)15(3)28-22-19-10-21(31-11-23(5,32)12-31)20(24(25,26)27)9-18(19)16(4)29-30-22/h6-10,15,32H,11-12H2,1-5H3,(H,28,30)/t15-/m1/s1
InChIKeyOISINTWINBQFPO-OAHLLOKOSA-N
MW444.50 g/mol
LogP5.32
Rot. Bonds4

About 1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methyl-7-(trifluoromethyl)phthalazin-6-yl]-3-methylazetidin-3-ol

1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methyl-7-(trifluoromethyl)phthalazin-6-yl]-3-methylazetidin-3-ol (PubChem CID 157369848) has the molecular formula C24H27F3N4O and a molecular weight of 444.50 g/mol. Its IUPAC name is 1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methyl-7-(trifluoromethyl)phthalazin-6-yl]-3-methylazetidin-3-ol.

Molecular Properties

Compound Name1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methyl-7-(trifluoromethyl)phthalazin-6-yl]-3-methylazetidin-3-ol
PubChem CID157369848
Molecular FormulaC24H27F3N4O
Molecular Weight444.50 g/mol
Exact Mass444.21
IUPAC Name1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methyl-7-(trifluoromethyl)phthalazin-6-yl]-3-methylazetidin-3-ol
SMILESCc1cccc([C@@H](C)Nc2nnc(C)c3cc(C(F)(F)F)c(N4CC(C)(O)C4)cc23)c1C
InChIInChI=1S/C24H27F3N4O/c1-13-7-6-8-17(14(13)2)15(3)28-22-19-10-21(31-11-23(5,32)12-31)20(24(25,26)27)9-18(19)16(4)29-30-22/h6-10,15,32H,11-12H2,1-5H3,(H,28,30)/t15-/m1/s1
InChIKeyOISINTWINBQFPO-OAHLLOKOSA-N
XLogP5.32
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]-3-methylazetidin-3-ol
CID 158695860
5-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-3-(3-hydroxy-3-methylazetidin-1-yl)-8-methyl-1H-pyrido[2,3-d]pyridazin-2-one
CID 170114231
7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
CID 156526686
1,3,3,5-tetramethyl-8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,3-g]phthalazin-2-one
CID 167310881
3-[(S)-amino-[[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methyl-6-(trifluoromethyl)phthalazin-1-yl]amino]methyl]-2-methylbenzonitrile
CID 156526722
3-[(1R)-1-[[7-(3-hydroxy-3-methylazetidin-1-yl)-4-methylphthalazin-1-yl]amino]ethyl]-2-methylbenzonitrile
CID 156527559
N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)pyrido[3,4-d]pyridazin-1-amine
CID 157357355
5-[[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]amino]-3-(3-hydroxy-3-methylazetidin-1-yl)-8-methyl-1H-pyrido[2,3-d]pyridazin-2-one
CID 170114174
N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-methyl-2-azaspiro[3.3]heptan-2-yl)pyrido[3,4-d]pyridazin-1-amine
CID 167607198
1-[1-[[(S)-amino-(2-fluoro-3-methylphenyl)methyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-methylazetidin-3-ol
CID 156526781
N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)pyrido[3,4-d]pyridazin-1-amine
CID 156526719
7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine
CID 159340485

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methyl-7-(trifluoromethyl)phthalazin-6-yl]-3-methylazetidin-3-ol?
The IUPAC name of 1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methyl-7-(trifluoromethyl)phthalazin-6-yl]-3-methylazetidin-3-ol (CID 157369848) is 1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methyl-7-(trifluoromethyl)phthalazin-6-yl]-3-methylazetidin-3-ol.
What is the SMILES notation for 1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methyl-7-(trifluoromethyl)phthalazin-6-yl]-3-methylazetidin-3-ol?
The canonical SMILES for 1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methyl-7-(trifluoromethyl)phthalazin-6-yl]-3-methylazetidin-3-ol is Cc1cccc([C@@H](C)Nc2nnc(C)c3cc(C(F)(F)F)c(N4CC(C)(O)C4)cc23)c1C.
What is the InChIKey of 1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methyl-7-(trifluoromethyl)phthalazin-6-yl]-3-methylazetidin-3-ol?
The InChIKey is OISINTWINBQFPO-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H27F3N4O/c1-13-7-6-8-17(14(13)2)15(3)28-22-19-10-21(31-11-23(5,32)12-31)20(24(25,26)27)9-18(19)16(4)29-30-22/h6-10,15,32H,11-12H2,1-5H3,(H,28,30)/t15-/m1/s1.
What are the key properties of 1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methyl-7-(trifluoromethyl)phthalazin-6-yl]-3-methylazetidin-3-ol?
1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methyl-7-(trifluoromethyl)phthalazin-6-yl]-3-methylazetidin-3-ol has a molecular weight of 444.50 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methyl-7-(trifluoromethyl)phthalazin-6-yl]-3-methylazetidin-3-ol is sourced from PubChem (CID 157369848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).