4-[2-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-7-yl]benzoic acid

C26H25F3N4O4 — CID 56847977

About 4-[2-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-7-yl]benzoic acid

4-[2-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-7-yl]benzoic acid (PubChem CID 56847977) has the molecular formula C26H25F3N4O4 and a molecular weight of 514.50 g/mol. Its IUPAC name is 4-[2-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-7-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-7-yl]benzoic acid
• PubChem CID: 56847977
• Molecular Formula: C26H25F3N4O4
• Molecular Weight: 514.50 g/mol
• Exact Mass: 514.18
• IUPAC Name: 4-[2-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-7-yl]benzoic acid
• SMILES: CC(C)(C)n1cc(CN2CC3(C2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c(-c2ccc(F)c(F)c2F)n1
• InChI: InChI=1S/C26H25F3N4O4/c1-25(2,3)33-11-16(22(30-33)18-8-9-19(27)21(29)20(18)28)10-31-12-26(13-31)14-32(24(36)37-26)17-6-4-15(5-7-17)23(34)35/h4-9,11H,10,12-14H2,1-3H3,(H,34,35)
• InChIKey: WDRWSOOWZGDYLJ-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.50
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-7-yl]benzoic acid?

The IUPAC name of 4-[2-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-7-yl]benzoic acid (CID 56847977) is 4-[2-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-7-yl]benzoic acid.

What is the SMILES notation for 4-[2-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-7-yl]benzoic acid?

The canonical SMILES for 4-[2-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-7-yl]benzoic acid is CC(C)(C)n1cc(CN2CC3(C2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c(-c2ccc(F)c(F)c2F)n1.

What is the InChIKey of 4-[2-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-7-yl]benzoic acid?

The InChIKey is WDRWSOOWZGDYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O4/c1-25(2,3)33-11-16(22(30-33)18-8-9-19(27)21(29)20(18)28)10-31-12-26(13-31)14-32(24(36)37-26)17-6-4-15(5-7-17)23(34)35/h4-9,11H,10,12-14H2,1-3H3,(H,34,35).

What are the key properties of 4-[2-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-7-yl]benzoic acid?

4-[2-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-7-yl]benzoic acid has a molecular weight of 514.50 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-7-yl]benzoic acid is sourced from PubChem (CID 56847977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).