4-methyl-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;hydrochloride

C25H30ClF3N4O — CID 168845623

IUPAC4-methyl-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;hydrochloride
SMILESCc1c([C@@H](C)Nc2nnc(C)c3ccc(OC[C@@H]4CCCN4C)cc23)cccc1C(F)(F)F.Cl
InChIInChI=1S/C25H29F3N4O.ClH/c1-15-20(8-5-9-23(15)25(26,27)28)16(2)29-24-22-13-19(10-11-21(22)17(3)30-31-24)33-14-18-7-6-12-32(18)4;/h5,8-11,13,16,18H,6-7,12,14H2,1-4H3,(H,29,31);1H/t16-,18+;/m1./s1
InChIKeyHXVOXGCLHFXLEU-CLRXKPRGSA-N
MW494.99 g/mol
LogP6.33
Rot. Bonds6

About 4-methyl-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;hydrochloride

4-methyl-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;hydrochloride (PubChem CID 168845623) has the molecular formula C25H30ClF3N4O and a molecular weight of 494.99 g/mol. Its IUPAC name is 4-methyl-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;hydrochloride.

Molecular Properties

Compound Name4-methyl-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;hydrochloride
PubChem CID168845623
Molecular FormulaC25H30ClF3N4O
Molecular Weight494.99 g/mol
Exact Mass494.21
IUPAC Name4-methyl-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;hydrochloride
SMILESCc1c([C@@H](C)Nc2nnc(C)c3ccc(OC[C@@H]4CCCN4C)cc23)cccc1C(F)(F)F.Cl
InChIInChI=1S/C25H29F3N4O.ClH/c1-15-20(8-5-9-23(15)25(26,27)28)16(2)29-24-22-13-19(10-11-21(22)17(3)30-31-24)33-14-18-7-6-12-32(18)4;/h5,8-11,13,16,18H,6-7,12,14H2,1-4H3,(H,29,31);1H/t16-,18+;/m1./s1
InChIKeyHXVOXGCLHFXLEU-CLRXKPRGSA-N
XLogP6.33
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.99
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phthalazin-1-amine
CID 159860680
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-[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
(1S)-N'-[7-[1-(2-methoxyethyl)piperidin-4-yl]oxyphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
CID 156526649
3-cyclopropyl-5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-methylphenyl]ethyl]amino]-1,8-dimethylimidazo[4,5-g]phthalazin-2-one
CID 169194943
(1S)-N'-[4-methyl-7-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)phthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
CID 156526927
2-methyl-3-[(1R)-1-[[4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-yl]amino]ethyl]benzonitrile
CID 156527581
(2R)-2-[(3-fluorophenoxy)methyl]-1-methylpyrrolidine
CID 22857692
tert-butyl (3S)-3-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]oxypyrrolidine-1-carboxylate
CID 162452456
4-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-methylphthalazin-6-yl]-1-methylpiperazin-2-one
CID 156526618
7-methoxy-2-methyl-6-(1-methylpiperidin-4-yl)-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine
CID 164918534

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;hydrochloride?
The IUPAC name of 4-methyl-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;hydrochloride (CID 168845623) is 4-methyl-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;hydrochloride.
What is the SMILES notation for 4-methyl-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;hydrochloride?
The canonical SMILES for 4-methyl-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;hydrochloride is Cc1c([C@@H](C)Nc2nnc(C)c3ccc(OC[C@@H]4CCCN4C)cc23)cccc1C(F)(F)F.Cl.
What is the InChIKey of 4-methyl-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;hydrochloride?
The InChIKey is HXVOXGCLHFXLEU-CLRXKPRGSA-N. The full InChI is InChI=1S/C25H29F3N4O.ClH/c1-15-20(8-5-9-23(15)25(26,27)28)16(2)29-24-22-13-19(10-11-21(22)17(3)30-31-24)33-14-18-7-6-12-32(18)4;/h5,8-11,13,16,18H,6-7,12,14H2,1-4H3,(H,29,31);1H/t16-,18+;/m1./s1.
What are the key properties of 4-methyl-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;hydrochloride?
4-methyl-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;hydrochloride has a molecular weight of 494.99 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;hydrochloride is sourced from PubChem (CID 168845623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).