7-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine

C24H28F3N5O — CID 156527320

About 7-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine

7-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine (PubChem CID 156527320) has the molecular formula C24H28F3N5O and a molecular weight of 459.52 g/mol. Its IUPAC name is 7-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine.

Molecular Properties

• Compound Name: 7-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine
• PubChem CID: 156527320
• Molecular Formula: C24H28F3N5O
• Molecular Weight: 459.52 g/mol
• Exact Mass: 459.22
• IUPAC Name: 7-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine
• SMILES: Cc1c([C@@H](C)Nc2nnc(C)c3cnc(N4C[C@H](C)O[C@@H](C)C4)cc23)cccc1C(F)(F)F
• InChI: InChI=1S/C24H28F3N5O/c1-13-11-32(12-14(2)33-13)22-9-19-20(10-28-22)17(5)30-31-23(19)29-16(4)18-7-6-8-21(15(18)3)24(25,26)27/h6-10,13-14,16H,11-12H2,1-5H3,(H,29,31)/t13-,14-,16+/m0/s1
• InChIKey: LGBQJAVAPBDFCD-OFQRWUPVSA-N
• XLogP: 5.45
• TPSA: 63.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.52
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine?

The IUPAC name of 7-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine (CID 156527320) is 7-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine.

What is the SMILES notation for 7-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine?

The canonical SMILES for 7-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine is Cc1c([C@@H](C)Nc2nnc(C)c3cnc(N4C[C@H](C)O[C@@H](C)C4)cc23)cccc1C(F)(F)F.

What is the InChIKey of 7-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine?

The InChIKey is LGBQJAVAPBDFCD-OFQRWUPVSA-N. The full InChI is InChI=1S/C24H28F3N5O/c1-13-11-32(12-14(2)33-13)22-9-19-20(10-28-22)17(5)30-31-23(19)29-16(4)18-7-6-8-21(15(18)3)24(25,26)27/h6-10,13-14,16H,11-12H2,1-5H3,(H,29,31)/t13-,14-,16+/m0/s1.

What are the key properties of 7-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine?

7-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine has a molecular weight of 459.52 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 156527320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).