8-[2-amino-5-[4-(1-methylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

C26H26F6N6O3 — CID 127046316

About 8-[2-amino-5-[4-(1-methylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

8-[2-amino-5-[4-(1-methylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 127046316) has the molecular formula C26H26F6N6O3 and a molecular weight of 584.52 g/mol. Its IUPAC name is 8-[2-amino-5-[4-(1-methylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 8-[2-amino-5-[4-(1-methylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 127046316
• Molecular Formula: C26H26F6N6O3
• Molecular Weight: 584.52 g/mol
• Exact Mass: 584.20
• IUPAC Name: 8-[2-amino-5-[4-(1-methylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
• SMILES: Cn1cc(-c2ccc(-c3cnc(N)c(C(F)(F)F)c3N3CCC4(CCNC4=O)CC3)cc2)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H25F3N6O.C2HF3O2/c1-32-14-17(12-31-32)15-2-4-16(5-3-15)18-13-30-21(28)19(24(25,26)27)20(18)33-10-7-23(8-11-33)6-9-29-22(23)34;3-2(4,5)1(6)7/h2-5,12-14H,6-11H2,1H3,(H2,28,30)(H,29,34);(H,6,7)
• InChIKey: ZDZVCZBGPMEGSF-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 126.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.52
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[2-amino-5-[4-(1-methylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 8-[2-amino-5-[4-(1-methylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (CID 127046316) is 8-[2-amino-5-[4-(1-methylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 8-[2-amino-5-[4-(1-methylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 8-[2-amino-5-[4-(1-methylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is Cn1cc(-c2ccc(-c3cnc(N)c(C(F)(F)F)c3N3CCC4(CCNC4=O)CC3)cc2)cn1.O=C(O)C(F)(F)F.

What is the InChIKey of 8-[2-amino-5-[4-(1-methylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?

The InChIKey is ZDZVCZBGPMEGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O.C2HF3O2/c1-32-14-17(12-31-32)15-2-4-16(5-3-15)18-13-30-21(28)19(24(25,26)27)20(18)33-10-7-23(8-11-33)6-9-29-22(23)34;3-2(4,5)1(6)7/h2-5,12-14H,6-11H2,1H3,(H2,28,30)(H,29,34);(H,6,7).

What are the key properties of 8-[2-amino-5-[4-(1-methylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?

8-[2-amino-5-[4-(1-methylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 584.52 g/mol, XLogP of 4.49, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-amino-5-[4-(1-methylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127046316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).