7-[(1R,5R)-2,6-diazabicyclo[3.2.0]heptan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine

C23H24F3N5 — CID 156527243

IUPAC7-[(1R,5R)-2,6-diazabicyclo[3.2.0]heptan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
SMILESCc1c([C@@H](C)Nc2nncc3ccc(N4CC[C@H]5NC[C@H]54)cc23)cccc1C(F)(F)F
InChIInChI=1S/C23H24F3N5/c1-13-17(4-3-5-19(13)23(24,25)26)14(2)29-22-18-10-16(7-6-15(18)11-28-30-22)31-9-8-20-21(31)12-27-20/h3-7,10-11,14,20-21,27H,8-9,12H2,1-2H3,(H,29,30)/t14-,20-,21-/m1/s1
InChIKeyXACBCROGIQOVOJ-XMDBHEJHSA-N
MW427.47 g/mol
LogP4.68
Rot. Bonds4

About 7-[(1R,5R)-2,6-diazabicyclo[3.2.0]heptan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine

7-[(1R,5R)-2,6-diazabicyclo[3.2.0]heptan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine (PubChem CID 156527243) has the molecular formula C23H24F3N5 and a molecular weight of 427.47 g/mol. Its IUPAC name is 7-[(1R,5R)-2,6-diazabicyclo[3.2.0]heptan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine.

Molecular Properties

Compound Name7-[(1R,5R)-2,6-diazabicyclo[3.2.0]heptan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
PubChem CID156527243
Molecular FormulaC23H24F3N5
Molecular Weight427.47 g/mol
Exact Mass427.20
IUPAC Name7-[(1R,5R)-2,6-diazabicyclo[3.2.0]heptan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
SMILESCc1c([C@@H](C)Nc2nncc3ccc(N4CC[C@H]5NC[C@H]54)cc23)cccc1C(F)(F)F
InChIInChI=1S/C23H24F3N5/c1-13-17(4-3-5-19(13)23(24,25)26)14(2)29-22-18-10-16(7-6-15(18)11-28-30-22)31-9-8-20-21(31)12-27-20/h3-7,10-11,14,20-21,27H,8-9,12H2,1-2H3,(H,29,30)/t14-,20-,21-/m1/s1
InChIKeyXACBCROGIQOVOJ-XMDBHEJHSA-N
XLogP4.68
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-[(1R,5R)-2,6-diazabicyclo[3.2.0]heptan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine with MolForge

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Related Compounds

N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
CID 170158881
(1S)-N'-[7-(3-methylmorpholin-4-yl)phthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
CID 156526760
tert-butyl (3S)-3-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]oxypyrrolidine-1-carboxylate
CID 162452456
7-[3-(dimethylamino)piperidin-1-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]phthalazin-1-amine
CID 157323131
7-[6-(dimethylamino)-2-azaspiro[3.3]heptan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]propyl]phthalazin-1-amine
CID 170266633
(1S)-N'-[7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)phthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
CID 156526758
(1S)-N'-[7-[1-(2-methoxyethyl)piperidin-4-yl]oxyphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
CID 156526649
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
4-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-[[(R)-[[7-(3-methylmorpholin-4-yl)phthalazin-1-yl]amino]-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]phthalazin-6-yl]-1,5-dimethylpiperazin-2-one
CID 156527117
7-[(3R)-3,4-dimethylpiperazin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
CID 174088556
2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine
CID 170555847
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 7-[(1R,5R)-2,6-diazabicyclo[3.2.0]heptan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?
The IUPAC name of 7-[(1R,5R)-2,6-diazabicyclo[3.2.0]heptan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine (CID 156527243) is 7-[(1R,5R)-2,6-diazabicyclo[3.2.0]heptan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine.
What is the SMILES notation for 7-[(1R,5R)-2,6-diazabicyclo[3.2.0]heptan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?
The canonical SMILES for 7-[(1R,5R)-2,6-diazabicyclo[3.2.0]heptan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine is Cc1c([C@@H](C)Nc2nncc3ccc(N4CC[C@H]5NC[C@H]54)cc23)cccc1C(F)(F)F.
What is the InChIKey of 7-[(1R,5R)-2,6-diazabicyclo[3.2.0]heptan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?
The InChIKey is XACBCROGIQOVOJ-XMDBHEJHSA-N. The full InChI is InChI=1S/C23H24F3N5/c1-13-17(4-3-5-19(13)23(24,25)26)14(2)29-22-18-10-16(7-6-15(18)11-28-30-22)31-9-8-20-21(31)12-27-20/h3-7,10-11,14,20-21,27H,8-9,12H2,1-2H3,(H,29,30)/t14-,20-,21-/m1/s1.
What are the key properties of 7-[(1R,5R)-2,6-diazabicyclo[3.2.0]heptan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?
7-[(1R,5R)-2,6-diazabicyclo[3.2.0]heptan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine has a molecular weight of 427.47 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,5R)-2,6-diazabicyclo[3.2.0]heptan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine is sourced from PubChem (CID 156527243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).