4-methyl-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine

C25H29F3N6 — CID 156527245

About 4-methyl-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine

4-methyl-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine (PubChem CID 156527245) has the molecular formula C25H29F3N6 and a molecular weight of 470.54 g/mol. Its IUPAC name is 4-methyl-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine.

Molecular Properties

• Compound Name: 4-methyl-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine
• PubChem CID: 156527245
• Molecular Formula: C25H29F3N6
• Molecular Weight: 470.54 g/mol
• Exact Mass: 470.24
• IUPAC Name: 4-methyl-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]-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]5CC[C@@H]4CN5C)cc23)cccc1C(F)(F)F
• InChI: InChI=1S/C25H29F3N6/c1-14-19(6-5-7-22(14)25(26,27)28)15(2)30-24-20-10-23(29-11-21(20)16(3)31-32-24)34-13-17-8-9-18(34)12-33(17)4/h5-7,10-11,15,17-18H,8-9,12-13H2,1-4H3,(H,30,32)/t15-,17-,18-/m1/s1
• InChIKey: SMDPGINDYIOOKD-KBAYOESNSA-N
• XLogP: 5.12
• TPSA: 57.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.54
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine?

The IUPAC name of 4-methyl-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine (CID 156527245) is 4-methyl-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine.

What is the SMILES notation for 4-methyl-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine?

The canonical SMILES for 4-methyl-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]-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]5CC[C@@H]4CN5C)cc23)cccc1C(F)(F)F.

What is the InChIKey of 4-methyl-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine?

The InChIKey is SMDPGINDYIOOKD-KBAYOESNSA-N. The full InChI is InChI=1S/C25H29F3N6/c1-14-19(6-5-7-22(14)25(26,27)28)15(2)30-24-20-10-23(29-11-21(20)16(3)31-32-24)34-13-17-8-9-18(34)12-33(17)4/h5-7,10-11,15,17-18H,8-9,12-13H2,1-4H3,(H,30,32)/t15-,17-,18-/m1/s1.

What are the key properties of 4-methyl-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine?

4-methyl-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine has a molecular weight of 470.54 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 156527245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).