7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxetan-3-yloxy)phthalazin-1-amine;oxetan-3-ol

C44H45BrF6N6O4 — CID 159747371

IUPAC7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxetan-3-yloxy)phthalazin-1-amine;oxetan-3-ol
SMILESCc1c([C@@H](C)Nc2nnc(C)c3ccc(Br)cc23)cccc1C(F)(F)F.Cc1c([C@@H](C)Nc2nnc(C)c3ccc(OC4COC4)cc23)cccc1C(F)(F)F.OC1COC1
InChIInChI=1S/C22H22F3N3O2.C19H17BrF3N3.C3H6O2/c1-12-17(5-4-6-20(12)22(23,24)25)13(2)26-21-19-9-15(30-16-10-29-11-16)7-8-18(19)14(3)27-28-21;1-10-14(5-4-6-17(10)19(21,22)23)11(2)24-18-16-9-13(20)7-8-15(16)12(3)25-26-18;4-3-1-5-2-3/h4-9,13,16H,10-11H2,1-3H3,(H,26,28);4-9,11H,1-3H3,(H,24,26);3-4H,1-2H2/t13-;11-;/m11./s1
InChIKeyNDFBQUSLAHWQFI-IOAAJXMHSA-N
MW915.77 g/mol
LogP10.79
Rot. Bonds8

About 7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxetan-3-yloxy)phthalazin-1-amine;oxetan-3-ol

7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxetan-3-yloxy)phthalazin-1-amine;oxetan-3-ol (PubChem CID 159747371) has the molecular formula C44H45BrF6N6O4 and a molecular weight of 915.77 g/mol. Its IUPAC name is 7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxetan-3-yloxy)phthalazin-1-amine;oxetan-3-ol.

Molecular Properties

Compound Name7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxetan-3-yloxy)phthalazin-1-amine;oxetan-3-ol
PubChem CID159747371
Molecular FormulaC44H45BrF6N6O4
Molecular Weight915.77 g/mol
Exact Mass914.26
IUPAC Name7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxetan-3-yloxy)phthalazin-1-amine;oxetan-3-ol
SMILESCc1c([C@@H](C)Nc2nnc(C)c3ccc(Br)cc23)cccc1C(F)(F)F.Cc1c([C@@H](C)Nc2nnc(C)c3ccc(OC4COC4)cc23)cccc1C(F)(F)F.OC1COC1
InChIInChI=1S/C22H22F3N3O2.C19H17BrF3N3.C3H6O2/c1-12-17(5-4-6-20(12)22(23,24)25)13(2)26-21-19-9-15(30-16-10-29-11-16)7-8-18(19)14(3)27-28-21;1-10-14(5-4-6-17(10)19(21,22)23)11(2)24-18-16-9-13(20)7-8-15(16)12(3)25-26-18;4-3-1-5-2-3/h4-9,13,16H,10-11H2,1-3H3,(H,26,28);4-9,11H,1-3H3,(H,24,26);3-4H,1-2H2/t13-;11-;/m11./s1
InChIKeyNDFBQUSLAHWQFI-IOAAJXMHSA-N
XLogP10.79
TPSA123.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.77
LogP ≤ 510.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxetan-3-yloxy)phthalazin-1-amine;oxetan-3-ol with MolForge

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Related Compounds

7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;(3S)-oxolan-3-ol
CID 160568838
2-methyl-3-[(1R)-1-[[4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-yl]amino]ethyl]benzonitrile
CID 156527581
4-methyl-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;hydrochloride
CID 168845623
7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
CID 156526686
7-[(3R)-3,4-dimethylpiperazin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
CID 174088556
7-[(6R)-6-fluoro-1,4-diazepan-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;hydrochloride
CID 168845618
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
[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]-3-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[4-[(3R)-oxolane-3-carbonyl]piperazin-1-yl]phthalazin-1-yl]propyl]amino]phthalazin-6-yl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone
CID 156526957
6-bromo-7-cyclopropyloxy-2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine
CID 163365665
tert-butyl (3S)-3-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]oxypyrrolidine-1-carboxylate
CID 162452456
1,3,3,5-tetramethyl-8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,3-g]phthalazin-2-one
CID 167310881
(1S)-N'-[4-methyl-7-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[3,4-d]pyridazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
CID 156526727

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxetan-3-yloxy)phthalazin-1-amine;oxetan-3-ol?
The IUPAC name of 7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxetan-3-yloxy)phthalazin-1-amine;oxetan-3-ol (CID 159747371) is 7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxetan-3-yloxy)phthalazin-1-amine;oxetan-3-ol.
What is the SMILES notation for 7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxetan-3-yloxy)phthalazin-1-amine;oxetan-3-ol?
The canonical SMILES for 7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxetan-3-yloxy)phthalazin-1-amine;oxetan-3-ol is Cc1c([C@@H](C)Nc2nnc(C)c3ccc(Br)cc23)cccc1C(F)(F)F.Cc1c([C@@H](C)Nc2nnc(C)c3ccc(OC4COC4)cc23)cccc1C(F)(F)F.OC1COC1.
What is the InChIKey of 7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxetan-3-yloxy)phthalazin-1-amine;oxetan-3-ol?
The InChIKey is NDFBQUSLAHWQFI-IOAAJXMHSA-N. The full InChI is InChI=1S/C22H22F3N3O2.C19H17BrF3N3.C3H6O2/c1-12-17(5-4-6-20(12)22(23,24)25)13(2)26-21-19-9-15(30-16-10-29-11-16)7-8-18(19)14(3)27-28-21;1-10-14(5-4-6-17(10)19(21,22)23)11(2)24-18-16-9-13(20)7-8-15(16)12(3)25-26-18;4-3-1-5-2-3/h4-9,13,16H,10-11H2,1-3H3,(H,26,28);4-9,11H,1-3H3,(H,24,26);3-4H,1-2H2/t13-;11-;/m11./s1.
What are the key properties of 7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxetan-3-yloxy)phthalazin-1-amine;oxetan-3-ol?
7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxetan-3-yloxy)phthalazin-1-amine;oxetan-3-ol has a molecular weight of 915.77 g/mol, XLogP of 10.79, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxetan-3-yloxy)phthalazin-1-amine;oxetan-3-ol is sourced from PubChem (CID 159747371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).