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

C25H24F6N6O4 — CID 127047939

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

8-[2-amino-5-[4-(1-methylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 127047939) has the molecular formula C25H24F6N6O4 and a molecular weight of 586.49 g/mol. Its IUPAC name is 8-[2-amino-5-[4-(1-methylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 8-[2-amino-5-[4-(1-methylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 127047939
• Molecular Formula: C25H24F6N6O4
• Molecular Weight: 586.49 g/mol
• Exact Mass: 586.18
• IUPAC Name: 8-[2-amino-5-[4-(1-methylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
• SMILES: Cn1cc(-c2ccc(-c3cnc(N)c(C(F)(F)F)c3N3CCC4(CC3)CNC(=O)O4)cc2)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H23F3N6O2.C2HF3O2/c1-31-12-16(10-30-31)14-2-4-15(5-3-14)17-11-28-20(27)18(23(24,25)26)19(17)32-8-6-22(7-9-32)13-29-21(33)34-22;3-2(4,5)1(6)7/h2-5,10-12H,6-9,13H2,1H3,(H2,27,28)(H,29,33);(H,6,7)
• InChIKey: LJXPHYQRWVJNSJ-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 135.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.49
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 8-[2-amino-5-[4-(1-methylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 127047939) is 8-[2-amino-5-[4-(1-methylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-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]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 8-[2-amino-5-[4-(1-methylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is Cn1cc(-c2ccc(-c3cnc(N)c(C(F)(F)F)c3N3CCC4(CC3)CNC(=O)O4)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]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is LJXPHYQRWVJNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O2.C2HF3O2/c1-31-12-16(10-30-31)14-2-4-15(5-3-14)17-11-28-20(27)18(23(24,25)26)19(17)32-8-6-22(7-9-32)13-29-21(33)34-22;3-2(4,5)1(6)7/h2-5,10-12H,6-9,13H2,1H3,(H2,27,28)(H,29,33);(H,6,7).

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

8-[2-amino-5-[4-(1-methylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 586.49 g/mol, XLogP of 4.46, 3 rotatable bonds, 3 hydrogen bond donors, and 8 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]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127047939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).