(1S)-N'-[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylphthalazin-1-yl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]methanediamine

C23H26F4N6 — CID 156526918

IUPAC(1S)-N'-[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylphthalazin-1-yl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]methanediamine
SMILESCc1nnc(N[C@H](N)c2cccc(C(F)(F)F)c2F)c2cc(N3CC(C)(N(C)C)C3)ccc12
InChIInChI=1S/C23H26F4N6/c1-13-15-9-8-14(33-11-22(2,12-33)32(3)4)10-17(15)21(31-30-13)29-20(28)16-6-5-7-18(19(16)24)23(25,26)27/h5-10,20H,11-12,28H2,1-4H3,(H,29,31)/t20-/m0/s1
InChIKeyJHTARSCLIHWJPL-FQEVSTJZSA-N
MW462.50 g/mol
LogP4.31
Rot. Bonds5

About (1S)-N'-[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylphthalazin-1-yl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]methanediamine

(1S)-N'-[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylphthalazin-1-yl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]methanediamine (PubChem CID 156526918) has the molecular formula C23H26F4N6 and a molecular weight of 462.50 g/mol. Its IUPAC name is (1S)-N'-[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylphthalazin-1-yl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]methanediamine.

Molecular Properties

Compound Name(1S)-N'-[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylphthalazin-1-yl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]methanediamine
PubChem CID156526918
Molecular FormulaC23H26F4N6
Molecular Weight462.50 g/mol
Exact Mass462.22
IUPAC Name(1S)-N'-[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylphthalazin-1-yl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]methanediamine
SMILESCc1nnc(N[C@H](N)c2cccc(C(F)(F)F)c2F)c2cc(N3CC(C)(N(C)C)C3)ccc12
InChIInChI=1S/C23H26F4N6/c1-13-15-9-8-14(33-11-22(2,12-33)32(3)4)10-17(15)21(31-30-13)29-20(28)16-6-5-7-18(19(16)24)23(25,26)27/h5-10,20H,11-12,28H2,1-4H3,(H,29,31)/t20-/m0/s1
InChIKeyJHTARSCLIHWJPL-FQEVSTJZSA-N
XLogP4.31
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
CID 156526686
(1S)-N'-(4-methyl-7-piperazin-1-ylphthalazin-1-yl)-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
CID 156526771
3-[(S)-amino-[[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methyl-6-(trifluoromethyl)phthalazin-1-yl]amino]methyl]-2-methylbenzonitrile
CID 156526722
(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
4-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-methylphthalazin-6-yl]-1-methylpiperazin-2-one
CID 156526618
(1S)-N'-[7-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)-4-methylphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
CID 156526596
(1S)-N'-[7-(6-fluoro-1,4-diazepan-1-yl)-4-methylphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
CID 156526776
3-[(1R)-1-[[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylphthalazin-1-yl]amino]ethyl]-2-methylbenzonitrile
CID 156526909
1-[1-[[(S)-amino-(2-fluoro-3-methylphenyl)methyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-methylazetidin-3-ol
CID 156526781
(1S)-1-(2-chloro-3-methylphenyl)-N'-(4-methyl-7-morpholin-4-ylphthalazin-1-yl)methanediamine
CID 156526600
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
1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]-3-methylazetidin-3-ol
CID 158695860

Frequently Asked Questions

What is the IUPAC name of (1S)-N'-[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylphthalazin-1-yl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]methanediamine?
The IUPAC name of (1S)-N'-[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylphthalazin-1-yl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]methanediamine (CID 156526918) is (1S)-N'-[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylphthalazin-1-yl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]methanediamine.
What is the SMILES notation for (1S)-N'-[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylphthalazin-1-yl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]methanediamine?
The canonical SMILES for (1S)-N'-[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylphthalazin-1-yl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]methanediamine is Cc1nnc(N[C@H](N)c2cccc(C(F)(F)F)c2F)c2cc(N3CC(C)(N(C)C)C3)ccc12.
What is the InChIKey of (1S)-N'-[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylphthalazin-1-yl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]methanediamine?
The InChIKey is JHTARSCLIHWJPL-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26F4N6/c1-13-15-9-8-14(33-11-22(2,12-33)32(3)4)10-17(15)21(31-30-13)29-20(28)16-6-5-7-18(19(16)24)23(25,26)27/h5-10,20H,11-12,28H2,1-4H3,(H,29,31)/t20-/m0/s1.
What are the key properties of (1S)-N'-[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylphthalazin-1-yl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]methanediamine?
(1S)-N'-[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylphthalazin-1-yl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]methanediamine has a molecular weight of 462.50 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N'-[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylphthalazin-1-yl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]methanediamine is sourced from PubChem (CID 156526918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).