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

C24H24ClF3N6O4 — CID 127046980

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

8-[2-amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 127046980) has the molecular formula C24H24ClF3N6O4 and a molecular weight of 552.94 g/mol. Its IUPAC name is 8-[2-amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 8-[2-amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 127046980
• Molecular Formula: C24H24ClF3N6O4
• Molecular Weight: 552.94 g/mol
• Exact Mass: 552.15
• IUPAC Name: 8-[2-amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
• SMILES: Cn1cc(-c2ccc(-c3cnc(N)c(Cl)c3N3CCC4(CC3)CNC(=O)O4)cc2)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H23ClN6O2.C2HF3O2/c1-28-12-16(10-27-28)14-2-4-15(5-3-14)17-11-25-20(24)18(23)19(17)29-8-6-22(7-9-29)13-26-21(30)31-22;3-2(4,5)1(6)7/h2-5,10-12H,6-9,13H2,1H3,(H2,24,25)(H,26,30);(H,6,7)
• InChIKey: JNDFSONIAYPQKZ-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 135.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.94
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 8-[2-amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 127046980) is 8-[2-amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-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-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?

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

The InChIKey is JNDFSONIAYPQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O2.C2HF3O2/c1-28-12-16(10-27-28)14-2-4-15(5-3-14)17-11-25-20(24)18(23)19(17)29-8-6-22(7-9-29)13-26-21(30)31-22;3-2(4,5)1(6)7/h2-5,10-12H,6-9,13H2,1H3,(H2,24,25)(H,26,30);(H,6,7).

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

8-[2-amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 552.94 g/mol, XLogP of 4.10, 3 rotatable bonds, 3 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-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127046980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).