7-[6-(dimethylamino)-2-azaspiro[3.3]heptan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]propyl]phthalazin-1-amine

C27H32F3N5 — CID 170266633

About 7-[6-(dimethylamino)-2-azaspiro[3.3]heptan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]propyl]phthalazin-1-amine

7-[6-(dimethylamino)-2-azaspiro[3.3]heptan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]propyl]phthalazin-1-amine (PubChem CID 170266633) has the molecular formula C27H32F3N5 and a molecular weight of 483.58 g/mol. Its IUPAC name is 7-[6-(dimethylamino)-2-azaspiro[3.3]heptan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]propyl]phthalazin-1-amine.

Molecular Properties

• Compound Name: 7-[6-(dimethylamino)-2-azaspiro[3.3]heptan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]propyl]phthalazin-1-amine
• PubChem CID: 170266633
• Molecular Formula: C27H32F3N5
• Molecular Weight: 483.58 g/mol
• Exact Mass: 483.26
• IUPAC Name: 7-[6-(dimethylamino)-2-azaspiro[3.3]heptan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]propyl]phthalazin-1-amine
• SMILES: CC[C@@H](Nc1nncc2ccc(N3CC4(CC(N(C)C)C4)C3)cc12)c1cccc(C(F)(F)F)c1C
• InChI: InChI=1S/C27H32F3N5/c1-5-24(21-7-6-8-23(17(21)2)27(28,29)30)32-25-22-11-19(10-9-18(22)14-31-33-25)35-15-26(16-35)12-20(13-26)34(3)4/h6-11,14,20,24H,5,12-13,15-16H2,1-4H3,(H,32,33)/t24-/m1/s1
• InChIKey: HBUVMOGQSRRYBU-XMMPIXPASA-N
• XLogP: 6.05
• TPSA: 44.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.58
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[6-(dimethylamino)-2-azaspiro[3.3]heptan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]propyl]phthalazin-1-amine?

The IUPAC name of 7-[6-(dimethylamino)-2-azaspiro[3.3]heptan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]propyl]phthalazin-1-amine (CID 170266633) is 7-[6-(dimethylamino)-2-azaspiro[3.3]heptan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]propyl]phthalazin-1-amine.

What is the SMILES notation for 7-[6-(dimethylamino)-2-azaspiro[3.3]heptan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]propyl]phthalazin-1-amine?

The canonical SMILES for 7-[6-(dimethylamino)-2-azaspiro[3.3]heptan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]propyl]phthalazin-1-amine is CC[C@@H](Nc1nncc2ccc(N3CC4(CC(N(C)C)C4)C3)cc12)c1cccc(C(F)(F)F)c1C.

What is the InChIKey of 7-[6-(dimethylamino)-2-azaspiro[3.3]heptan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]propyl]phthalazin-1-amine?

The InChIKey is HBUVMOGQSRRYBU-XMMPIXPASA-N. The full InChI is InChI=1S/C27H32F3N5/c1-5-24(21-7-6-8-23(17(21)2)27(28,29)30)32-25-22-11-19(10-9-18(22)14-31-33-25)35-15-26(16-35)12-20(13-26)34(3)4/h6-11,14,20,24H,5,12-13,15-16H2,1-4H3,(H,32,33)/t24-/m1/s1.

What are the key properties of 7-[6-(dimethylamino)-2-azaspiro[3.3]heptan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]propyl]phthalazin-1-amine?

7-[6-(dimethylamino)-2-azaspiro[3.3]heptan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]propyl]phthalazin-1-amine has a molecular weight of 483.58 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[6-(dimethylamino)-2-azaspiro[3.3]heptan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]propyl]phthalazin-1-amine is sourced from PubChem (CID 170266633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).