6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]pyridine-3-carboxylic acid

C27H28F3N5O4 — CID 86766043

About 6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]pyridine-3-carboxylic acid

6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]pyridine-3-carboxylic acid (PubChem CID 86766043) has the molecular formula C27H28F3N5O4 and a molecular weight of 543.55 g/mol. Its IUPAC name is 6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]pyridine-3-carboxylic acid
• PubChem CID: 86766043
• Molecular Formula: C27H28F3N5O4
• Molecular Weight: 543.55 g/mol
• Exact Mass: 543.21
• IUPAC Name: 6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]pyridine-3-carboxylic acid
• SMILES: CC(C)(C)n1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cn2)C(=O)O3)c(-c2ccc(F)c(F)c2F)n1
• InChI: InChI=1S/C27H28F3N5O4/c1-26(2,3)35-14-17(23(32-35)18-5-6-19(28)22(30)21(18)29)13-33-10-8-27(9-11-33)15-34(25(38)39-27)20-7-4-16(12-31-20)24(36)37/h4-7,12,14H,8-11,13,15H2,1-3H3,(H,36,37)
• InChIKey: XJYMXMVYZYORLV-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 100.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.55
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]pyridine-3-carboxylic acid (CID 86766043) is 6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]pyridine-3-carboxylic acid is CC(C)(C)n1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cn2)C(=O)O3)c(-c2ccc(F)c(F)c2F)n1.

What is the InChIKey of 6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]pyridine-3-carboxylic acid?

The InChIKey is XJYMXMVYZYORLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O4/c1-26(2,3)35-14-17(23(32-35)18-5-6-19(28)22(30)21(18)29)13-33-10-8-27(9-11-33)15-34(25(38)39-27)20-7-4-16(12-31-20)24(36)37/h4-7,12,14H,8-11,13,15H2,1-3H3,(H,36,37).

What are the key properties of 6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]pyridine-3-carboxylic acid?

6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]pyridine-3-carboxylic acid has a molecular weight of 543.55 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 86766043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).