4-[2-oxo-8-[[3-(2,4,5-trifluorophenyl)imidazo[1,2-a]pyridin-2-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

C28H23F3N4O4 — CID 86766074

About 4-[2-oxo-8-[[3-(2,4,5-trifluorophenyl)imidazo[1,2-a]pyridin-2-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

4-[2-oxo-8-[[3-(2,4,5-trifluorophenyl)imidazo[1,2-a]pyridin-2-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 86766074) has the molecular formula C28H23F3N4O4 and a molecular weight of 536.51 g/mol. Its IUPAC name is 4-[2-oxo-8-[[3-(2,4,5-trifluorophenyl)imidazo[1,2-a]pyridin-2-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-oxo-8-[[3-(2,4,5-trifluorophenyl)imidazo[1,2-a]pyridin-2-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
• PubChem CID: 86766074
• Molecular Formula: C28H23F3N4O4
• Molecular Weight: 536.51 g/mol
• Exact Mass: 536.17
• IUPAC Name: 4-[2-oxo-8-[[3-(2,4,5-trifluorophenyl)imidazo[1,2-a]pyridin-2-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
• SMILES: O=C(O)c1ccc(N2CC3(CCN(Cc4nc5ccccn5c4-c4cc(F)c(F)cc4F)CC3)OC2=O)cc1
• InChI: InChI=1S/C28H23F3N4O4/c29-20-14-22(31)21(30)13-19(20)25-23(32-24-3-1-2-10-34(24)25)15-33-11-8-28(9-12-33)16-35(27(38)39-28)18-6-4-17(5-7-18)26(36)37/h1-7,10,13-14H,8-9,11-12,15-16H2,(H,36,37)
• InChIKey: LDEULCLTTPFIAR-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.51
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-8-[[3-(2,4,5-trifluorophenyl)imidazo[1,2-a]pyridin-2-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

The IUPAC name of 4-[2-oxo-8-[[3-(2,4,5-trifluorophenyl)imidazo[1,2-a]pyridin-2-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 86766074) is 4-[2-oxo-8-[[3-(2,4,5-trifluorophenyl)imidazo[1,2-a]pyridin-2-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

What is the SMILES notation for 4-[2-oxo-8-[[3-(2,4,5-trifluorophenyl)imidazo[1,2-a]pyridin-2-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

The canonical SMILES for 4-[2-oxo-8-[[3-(2,4,5-trifluorophenyl)imidazo[1,2-a]pyridin-2-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is O=C(O)c1ccc(N2CC3(CCN(Cc4nc5ccccn5c4-c4cc(F)c(F)cc4F)CC3)OC2=O)cc1.

What is the InChIKey of 4-[2-oxo-8-[[3-(2,4,5-trifluorophenyl)imidazo[1,2-a]pyridin-2-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

The InChIKey is LDEULCLTTPFIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O4/c29-20-14-22(31)21(30)13-19(20)25-23(32-24-3-1-2-10-34(24)25)15-33-11-8-28(9-12-33)16-35(27(38)39-28)18-6-4-17(5-7-18)26(36)37/h1-7,10,13-14H,8-9,11-12,15-16H2,(H,36,37).

What are the key properties of 4-[2-oxo-8-[[3-(2,4,5-trifluorophenyl)imidazo[1,2-a]pyridin-2-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

4-[2-oxo-8-[[3-(2,4,5-trifluorophenyl)imidazo[1,2-a]pyridin-2-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 536.51 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-oxo-8-[[3-(2,4,5-trifluorophenyl)imidazo[1,2-a]pyridin-2-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 86766074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).