2-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]-2,6-diazaspiro[3.4]octan-5-one

C₂₄H₂₅F₃N₆O — CID 156526674

About 2-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]-2,6-diazaspiro[3.4]octan-5-one

2-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]-2,6-diazaspiro[3.4]octan-5-one (PubChem CID 156526674) has the molecular formula C₂₄H₂₅F₃N₆O and a molecular weight of 470.50 g/mol. Its IUPAC name is 2-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]-2,6-diazaspiro[3.4]octan-5-one.

Molecular Properties

• Compound Name: 2-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]-2,6-diazaspiro[3.4]octan-5-one
• PubChem CID: 156526674
• Molecular Formula: C₂₄H₂₅F₃N₆O
• Molecular Weight: 470.50 g/mol
• Exact Mass: 470.20
• IUPAC Name: 2-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]-2,6-diazaspiro[3.4]octan-5-one
• SMILES: Cc1c([C@@H](C)Nc2nnc(C)c3cnc(N4CC5(CCNC5=O)C4)cc23)cccc1C(F)(F)F
• InChI: InChI=1S/C24H25F3N6O/c1-13-16(5-4-6-19(13)24(25,26)27)14(2)30-21-17-9-20(29-10-18(17)15(3)31-32-21)33-11-23(12-33)7-8-28-22(23)34/h4-6,9-10,14H,7-8,11-12H2,1-3H3,(H,28,34)(H,30,32)/t14-/m1/s1
• InChIKey: MMIZGMLWXAKPAK-CQSZACIVSA-N
• XLogP: 4.16
• TPSA: 83.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.50
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]-2,6-diazaspiro[3.4]octan-5-one?

The IUPAC name of 2-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]-2,6-diazaspiro[3.4]octan-5-one (CID 156526674) is 2-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]-2,6-diazaspiro[3.4]octan-5-one.

What is the SMILES notation for 2-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]-2,6-diazaspiro[3.4]octan-5-one?

The canonical SMILES for 2-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]-2,6-diazaspiro[3.4]octan-5-one is Cc1c([C@@H](C)Nc2nnc(C)c3cnc(N4CC5(CCNC5=O)C4)cc23)cccc1C(F)(F)F.

What is the InChIKey of 2-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]-2,6-diazaspiro[3.4]octan-5-one?

The InChIKey is MMIZGMLWXAKPAK-CQSZACIVSA-N. The full InChI is InChI=1S/C24H25F3N6O/c1-13-16(5-4-6-19(13)24(25,26)27)14(2)30-21-17-9-20(29-10-18(17)15(3)31-32-21)33-11-23(12-33)7-8-28-22(23)34/h4-6,9-10,14H,7-8,11-12H2,1-3H3,(H,28,34)(H,30,32)/t14-/m1/s1.

What are the key properties of 2-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]-2,6-diazaspiro[3.4]octan-5-one?

2-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]-2,6-diazaspiro[3.4]octan-5-one has a molecular weight of 470.50 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]-2,6-diazaspiro[3.4]octan-5-one is sourced from PubChem (CID 156526674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156526674 — identifiers, structure, computed properties (public domain)

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