3-[(S)-amino-[[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methyl-6-(trifluoromethyl)phthalazin-1-yl]amino]methyl]-2-methylbenzonitrile

C₂₅H₂₈F₃N₇ — CID 156526722

About 3-[(S)-amino-[[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methyl-6-(trifluoromethyl)phthalazin-1-yl]amino]methyl]-2-methylbenzonitrile

3-[(S)-amino-[[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methyl-6-(trifluoromethyl)phthalazin-1-yl]amino]methyl]-2-methylbenzonitrile (PubChem CID 156526722) has the molecular formula C₂₅H₂₈F₃N₇ and a molecular weight of 483.54 g/mol. Its IUPAC name is 3-[(S)-amino-[[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methyl-6-(trifluoromethyl)phthalazin-1-yl]amino]methyl]-2-methylbenzonitrile.

Molecular Properties

• Compound Name: 3-[(S)-amino-[[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methyl-6-(trifluoromethyl)phthalazin-1-yl]amino]methyl]-2-methylbenzonitrile
• PubChem CID: 156526722
• Molecular Formula: C₂₅H₂₈F₃N₇
• Molecular Weight: 483.54 g/mol
• Exact Mass: 483.24
• IUPAC Name: 3-[(S)-amino-[[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methyl-6-(trifluoromethyl)phthalazin-1-yl]amino]methyl]-2-methylbenzonitrile
• SMILES: Cc1c(C#N)cccc1[C@@H](N)Nc1nnc(C)c2cc(C(F)(F)F)c(N3CC(C)(N(C)C)C3)cc12
• InChI: InChI=1S/C25H28F3N7/c1-14-16(11-29)7-6-8-17(14)22(30)31-23-19-10-21(35-12-24(3,13-35)34(4)5)20(25(26,27)28)9-18(19)15(2)32-33-23/h6-10,22H,12-13,30H2,1-5H3,(H,31,33)/t22-/m0/s1
• InChIKey: JASNVETUTQOSPS-QFIPXVFZSA-N
• XLogP: 4.35
• TPSA: 94.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.54
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-amino-[[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methyl-6-(trifluoromethyl)phthalazin-1-yl]amino]methyl]-2-methylbenzonitrile?

The IUPAC name of 3-[(S)-amino-[[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methyl-6-(trifluoromethyl)phthalazin-1-yl]amino]methyl]-2-methylbenzonitrile (CID 156526722) is 3-[(S)-amino-[[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methyl-6-(trifluoromethyl)phthalazin-1-yl]amino]methyl]-2-methylbenzonitrile.

What is the SMILES notation for 3-[(S)-amino-[[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methyl-6-(trifluoromethyl)phthalazin-1-yl]amino]methyl]-2-methylbenzonitrile?

The canonical SMILES for 3-[(S)-amino-[[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methyl-6-(trifluoromethyl)phthalazin-1-yl]amino]methyl]-2-methylbenzonitrile is Cc1c(C#N)cccc1[C@@H](N)Nc1nnc(C)c2cc(C(F)(F)F)c(N3CC(C)(N(C)C)C3)cc12.

What is the InChIKey of 3-[(S)-amino-[[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methyl-6-(trifluoromethyl)phthalazin-1-yl]amino]methyl]-2-methylbenzonitrile?

The InChIKey is JASNVETUTQOSPS-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28F3N7/c1-14-16(11-29)7-6-8-17(14)22(30)31-23-19-10-21(35-12-24(3,13-35)34(4)5)20(25(26,27)28)9-18(19)15(2)32-33-23/h6-10,22H,12-13,30H2,1-5H3,(H,31,33)/t22-/m0/s1.

What are the key properties of 3-[(S)-amino-[[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methyl-6-(trifluoromethyl)phthalazin-1-yl]amino]methyl]-2-methylbenzonitrile?

3-[(S)-amino-[[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methyl-6-(trifluoromethyl)phthalazin-1-yl]amino]methyl]-2-methylbenzonitrile has a molecular weight of 483.54 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-amino-[[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methyl-6-(trifluoromethyl)phthalazin-1-yl]amino]methyl]-2-methylbenzonitrile is sourced from PubChem (CID 156526722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156526722 — identifiers, structure, computed properties (public domain)

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