3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-fluoro-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid

C31H30ClFN2O5 — CID 58505665

About 3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-fluoro-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid

3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-fluoro-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 58505665) has the molecular formula C31H30ClFN2O5 and a molecular weight of 565.04 g/mol. Its IUPAC name is 3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-fluoro-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-fluoro-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 58505665
• Molecular Formula: C31H30ClFN2O5
• Molecular Weight: 565.04 g/mol
• Exact Mass: 564.18
• IUPAC Name: 3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-fluoro-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid
• SMILES: CC(C)(C)C(=O)c1c(CC(C)(C)C(=O)O)c(C(=O)c2ccc(Cl)cc2)n2ccc(OCc3cccc(F)n3)cc12
• InChI: InChI=1S/C31H30ClFN2O5/c1-30(2,3)28(37)25-22(16-31(4,5)29(38)39)26(27(36)18-9-11-19(32)12-10-18)35-14-13-21(15-23(25)35)40-17-20-7-6-8-24(33)34-20/h6-15H,16-17H2,1-5H3,(H,38,39)
• InChIKey: GTRZLZYWCMHWNI-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 97.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.04
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-fluoro-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-fluoro-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid (CID 58505665) is 3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-fluoro-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-fluoro-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-fluoro-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid is CC(C)(C)C(=O)c1c(CC(C)(C)C(=O)O)c(C(=O)c2ccc(Cl)cc2)n2ccc(OCc3cccc(F)n3)cc12.

What is the InChIKey of 3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-fluoro-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid?

The InChIKey is GTRZLZYWCMHWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN2O5/c1-30(2,3)28(37)25-22(16-31(4,5)29(38)39)26(27(36)18-9-11-19(32)12-10-18)35-14-13-21(15-23(25)35)40-17-20-7-6-8-24(33)34-20/h6-15H,16-17H2,1-5H3,(H,38,39).

What are the key properties of 3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-fluoro-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid?

3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-fluoro-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 565.04 g/mol, XLogP of 6.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-fluoro-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 58505665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).