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

C25H23F6N5O4 — CID 127046978

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

8-[3-[4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 127046978) has the molecular formula C25H23F6N5O4 and a molecular weight of 571.48 g/mol. Its IUPAC name is 8-[3-[4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 8-[3-[4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 127046978
• Molecular Formula: C25H23F6N5O4
• Molecular Weight: 571.48 g/mol
• Exact Mass: 571.17
• IUPAC Name: 8-[3-[4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
• SMILES: Cn1cc(-c2ccc(-c3cncc(C(F)(F)F)c3N3CCC4(CC3)CNC(=O)O4)cc2)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H22F3N5O2.C2HF3O2/c1-30-13-17(10-29-30)15-2-4-16(5-3-15)18-11-27-12-19(23(24,25)26)20(18)31-8-6-22(7-9-31)14-28-21(32)33-22;3-2(4,5)1(6)7/h2-5,10-13H,6-9,14H2,1H3,(H,28,32);(H,6,7)
• InChIKey: LZWAQKXQPRERSI-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.48
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 8-[3-[4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 127046978) is 8-[3-[4-(1-methylpyrazol-4-yl)phenyl]-5-(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-[3-[4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 8-[3-[4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is Cn1cc(-c2ccc(-c3cncc(C(F)(F)F)c3N3CCC4(CC3)CNC(=O)O4)cc2)cn1.O=C(O)C(F)(F)F.

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

The InChIKey is LZWAQKXQPRERSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2.C2HF3O2/c1-30-13-17(10-29-30)15-2-4-16(5-3-15)18-11-27-12-19(23(24,25)26)20(18)31-8-6-22(7-9-31)14-28-21(32)33-22;3-2(4,5)1(6)7/h2-5,10-13H,6-9,14H2,1H3,(H,28,32);(H,6,7).

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

8-[3-[4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 571.48 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127046978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).