8-[2-amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid

C24H23ClF3N7O4 — CID 127046315

About 8-[2-amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid

8-[2-amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 127046315) has the molecular formula C24H23ClF3N7O4 and a molecular weight of 565.94 g/mol. Its IUPAC name is 8-[2-amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 8-[2-amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 127046315
• Molecular Formula: C24H23ClF3N7O4
• Molecular Weight: 565.94 g/mol
• Exact Mass: 565.15
• IUPAC Name: 8-[2-amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid
• SMILES: Cn1cc(-c2ccc(-c3cnc(N)c(Cl)c3N3CCC4(CC3)NC(=O)NC4=O)cc2)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H22ClN7O2.C2HF3O2/c1-29-12-15(10-26-29)13-2-4-14(5-3-13)16-11-25-19(24)17(23)18(16)30-8-6-22(7-9-30)20(31)27-21(32)28-22;3-2(4,5)1(6)7/h2-5,10-12H,6-9H2,1H3,(H2,24,25)(H2,27,28,31,32);(H,6,7)
• InChIKey: RPYJINYQPZBHIM-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 155.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.94
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 8-[2-amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid (CID 127046315) is 8-[2-amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 8-[2-amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 8-[2-amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid is Cn1cc(-c2ccc(-c3cnc(N)c(Cl)c3N3CCC4(CC3)NC(=O)NC4=O)cc2)cn1.O=C(O)C(F)(F)F.

What is the InChIKey of 8-[2-amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid?

The InChIKey is RPYJINYQPZBHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O2.C2HF3O2/c1-29-12-15(10-26-29)13-2-4-14(5-3-13)16-11-25-19(24)17(23)18(16)30-8-6-22(7-9-30)20(31)27-21(32)28-22;3-2(4,5)1(6)7/h2-5,10-12H,6-9H2,1H3,(H2,24,25)(H2,27,28,31,32);(H,6,7).

What are the key properties of 8-[2-amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid?

8-[2-amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 565.94 g/mol, XLogP of 3.20, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127046315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).