4-[8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

C28H29ClF2N4O4 — CID 56848123

About 4-[8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

4-[8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 56848123) has the molecular formula C28H29ClF2N4O4 and a molecular weight of 559.01 g/mol. Its IUPAC name is 4-[8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
• PubChem CID: 56848123
• Molecular Formula: C28H29ClF2N4O4
• Molecular Weight: 559.01 g/mol
• Exact Mass: 558.18
• IUPAC Name: 4-[8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
• SMILES: CC(C)(C)n1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c(-c2cc(F)c(Cl)cc2F)n1
• InChI: InChI=1S/C28H29ClF2N4O4/c1-27(2,3)35-15-18(24(32-35)20-12-23(31)21(29)13-22(20)30)14-33-10-8-28(9-11-33)16-34(26(38)39-28)19-6-4-17(5-7-19)25(36)37/h4-7,12-13,15H,8-11,14,16H2,1-3H3,(H,36,37)
• InChIKey: IYTBBENZKVMNHC-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 87.90 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	559.01
LogP ≤ 5	5.93
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-[8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

The IUPAC name of 4-[8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 56848123) is 4-[8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

What is the SMILES notation for 4-[8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

The canonical SMILES for 4-[8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is CC(C)(C)n1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c(-c2cc(F)c(Cl)cc2F)n1.

What is the InChIKey of 4-[8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

The InChIKey is IYTBBENZKVMNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF2N4O4/c1-27(2,3)35-15-18(24(32-35)20-12-23(31)21(29)13-22(20)30)14-33-10-8-28(9-11-33)16-34(26(38)39-28)19-6-4-17(5-7-19)25(36)37/h4-7,12-13,15H,8-11,14,16H2,1-3H3,(H,36,37).

What are the key properties of 4-[8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

4-[8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 559.01 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 56848123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).